[6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate

C28H40O11 — CID 163085118

About [6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate

[6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate (PubChem CID 163085118) has the molecular formula C28H40O11 and a molecular weight of 552.62 g/mol. Its IUPAC name is [6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate.

Molecular Properties

• Compound Name: [6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate
• PubChem CID: 163085118
• Molecular Formula: C28H40O11
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.26
• IUPAC Name: [6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate
• SMILES: CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCC)C(C)(OC(C)=O)CC(O)C1(O)C2OC(=O)C1(C)O
• InChI: InChI=1S/C28H40O11/c1-8-10-11-12-18(31)36-22-20-19(15(4)21(22)37-24(32)14(3)9-2)23-28(35,27(7,34)25(33)38-23)17(30)13-26(20,6)39-16(5)29/h9,17,20-23,30,34-35H,8,10-13H2,1-7H3
• InChIKey: GSOCHXRXWXQMKF-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate?

The IUPAC name of [6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate (CID 163085118) is [6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate.

What is the SMILES notation for [6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate?

The canonical SMILES for [6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate is CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCC)C(C)(OC(C)=O)CC(O)C1(O)C2OC(=O)C1(C)O.

What is the InChIKey of [6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate?

The InChIKey is GSOCHXRXWXQMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O11/c1-8-10-11-12-18(31)36-22-20-19(15(4)21(22)37-24(32)14(3)9-2)23-28(35,27(7,34)25(33)38-23)17(30)13-26(20,6)39-16(5)29/h9,17,20-23,30,34-35H,8,10-13H2,1-7H3.

What are the key properties of [6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate?

[6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate has a molecular weight of 552.62 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate is sourced from PubChem (CID 163085118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).