2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid

C35H46O15 — CID 75597911

About 2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid

2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid (PubChem CID 75597911) has the molecular formula C35H46O15 and a molecular weight of 706.74 g/mol. Its IUPAC name is 2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid
• PubChem CID: 75597911
• Molecular Formula: C35H46O15
• Molecular Weight: 706.74 g/mol
• Exact Mass: 706.28
• IUPAC Name: 2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid
• SMILES: C=C1C(C2(C)C(OC(C)=O)CC(=O)OC(C)(CO)C2CC(=O)O)C(OC=O)C(OC(=O)C(O)C(C)CC)C2(C)C(c3ccoc3)CC(=O)C12O
• InChI: InChI=1S/C35H46O15/c1-8-17(2)28(43)31(44)49-30-29(47-16-37)27(18(3)35(45)23(39)11-21(34(30,35)7)20-9-10-46-14-20)33(6)22(12-25(40)41)32(5,15-36)50-26(42)13-24(33)48-19(4)38/h9-10,14,16-17,21-22,24,27-30,36,43,45H,3,8,11-13,15H2,1-2,4-7H3,(H,40,41)
• InChIKey: BKEMYFWKZCXFTC-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 233.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.74
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid?

The IUPAC name of 2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid (CID 75597911) is 2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid.

What is the SMILES notation for 2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid?

The canonical SMILES for 2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid is C=C1C(C2(C)C(OC(C)=O)CC(=O)OC(C)(CO)C2CC(=O)O)C(OC=O)C(OC(=O)C(O)C(C)CC)C2(C)C(c3ccoc3)CC(=O)C12O.

What is the InChIKey of 2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid?

The InChIKey is BKEMYFWKZCXFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O15/c1-8-17(2)28(43)31(44)49-30-29(47-16-37)27(18(3)35(45)23(39)11-21(34(30,35)7)20-9-10-46-14-20)33(6)22(12-25(40)41)32(5,15-36)50-26(42)13-24(33)48-19(4)38/h9-10,14,16-17,21-22,24,27-30,36,43,45H,3,8,11-13,15H2,1-2,4-7H3,(H,40,41).

What are the key properties of 2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid?

2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid has a molecular weight of 706.74 g/mol, XLogP of 1.85, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid is sourced from PubChem (CID 75597911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).