1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid

C35H44O13 — CID 163100287

About 1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid

1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid (PubChem CID 163100287) has the molecular formula C35H44O13 and a molecular weight of 672.72 g/mol. Its IUPAC name is 1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid
• PubChem CID: 163100287
• Molecular Formula: C35H44O13
• Molecular Weight: 672.72 g/mol
• Exact Mass: 672.28
• IUPAC Name: 1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid
• SMILES: C=C1C(C2(C)C=CC(=O)OC3(C)COC(=O)CC32)C(C(=O)O)C(OC(=O)C(O)C(C)CC)C2(C)C(c3ccoc3)CC(OC(C)=O)C12O
• InChI: InChI=1S/C35H44O13/c1-8-17(2)28(39)31(42)47-29-26(30(40)41)27(32(5)11-9-24(37)48-33(6)16-45-25(38)14-22(32)33)18(3)35(43)23(46-19(4)36)13-21(34(29,35)7)20-10-12-44-15-20/h9-12,15,17,21-23,26-29,39,43H,3,8,13-14,16H2,1-2,4-7H3,(H,40,41)
• InChIKey: AZAWFTRKWSQIJH-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 196.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.72
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid?

The IUPAC name of 1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid (CID 163100287) is 1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid.

What is the SMILES notation for 1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid?

The canonical SMILES for 1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid is C=C1C(C2(C)C=CC(=O)OC3(C)COC(=O)CC32)C(C(=O)O)C(OC(=O)C(O)C(C)CC)C2(C)C(c3ccoc3)CC(OC(C)=O)C12O.

What is the InChIKey of 1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid?

The InChIKey is AZAWFTRKWSQIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O13/c1-8-17(2)28(39)31(42)47-29-26(30(40)41)27(32(5)11-9-24(37)48-33(6)16-45-25(38)14-22(32)33)18(3)35(43)23(46-19(4)36)13-21(34(29,35)7)20-10-12-44-15-20/h9-12,15,17,21-23,26-29,39,43H,3,8,13-14,16H2,1-2,4-7H3,(H,40,41).

What are the key properties of 1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid?

1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid has a molecular weight of 672.72 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid is sourced from PubChem (CID 163100287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).