1,4a,5,7a-Tetrahydro-1-hydroxy-7-(hydroxymethyl)-cyclopenta(c)pyran-4-carboxylic acid methyl ester

• Catalog Number: ACM6902778
• Product Name: 1,4a,5,7a-Tetrahydro-1-hydroxy-7-(hydroxymethyl)-cyclopenta(c)pyran-4-carboxylic acid methyl ester
• CAS: 6902-77-8
• Category: Heterocyclic Organic Compound
• Synonyms: Cyclopenta(c)pyran-4-carboxylicacid,1,4a-alpha,5,7a-alpha-tetrahydro-1-hydrox
• IUPAC Name: Methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• Molecular Weight: 226.26
• Molecular Formula: C11H14O5
• Canonical SMILES: COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O
• InChI: InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1
• InChI Key: AZKVWQKMDGGDSV-BCMRRPTOSA-N
• Boiling Point: 287.83 °C
• Melting Point: 118-123 °C
• Density: 1.123 g/ml
• Appearance: White powder
• Hazard Statements: Xn
• pKa: 12.06±0.60
• Supplemental Hazard Statements: H301-H319
• Symbol: GHS06

Custom Q&A

What is the molecular formula of Genipin?

The molecular formula of Genipin is C11H14O5.

What is the molecular weight of Genipin?

The molecular weight of Genipin is 226.23 g/mol.

What is the IUPAC name of Genipin?

The IUPAC name of Genipin is methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

What is the InChI of Genipin?

The InChI of Genipin is InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1

How many hydrogen bond donor counts does Genipin have?

Genipin has 2 hydrogen bond donor counts.

What is the XLogP3-AA value of Genipin?

The XLogP3-AA value of Genipin is -0.7.

What is the hydrogen bond acceptor count of Genipin?

Genipin has 5 hydrogen bond acceptor counts.

What is the topological polar surface area of Genipin?

The topological polar surface area of Genipin is 76.2.

What is the canonical SMILES of Genipin?

The canonical SMILES of Genipin is COC(=O)C1=COC(C2C1CC=C2CO)O

Where can Genipin be found in nature?

Genipin can be found in Gardenia jasminoides, Rothmannia globosa, and other organisms with data available.