[(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

C31H46O10 — CID 161373067

About [(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

[(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate (PubChem CID 161373067) has the molecular formula C31H46O10 and a molecular weight of 578.70 g/mol. Its IUPAC name is [(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate.

Molecular Properties

• Compound Name: [(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
• PubChem CID: 161373067
• Molecular Formula: C31H46O10
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.31
• IUPAC Name: [(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
• SMILES: C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](C)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
• InChI: InChI=1S/C31H46O10/c1-9-11-12-13-14-15-21(33)38-25-23-22(19(5)24(25)39-27(34)17(3)10-2)26-31(37,30(8,36)28(35)40-26)18(4)16-29(23,7)41-20(6)32/h10,18,23-26,36-37H,9,11-16H2,1-8H3/b17-10-/t18-,23-,24+,25+,26+,29+,30-,31-/m1/s1
• InChIKey: ZXYIJFHLZHTWCA-PYASWYMGSA-N
• XLogP: 3.85
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?

The IUPAC name of [(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate (CID 161373067) is [(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate.

What is the SMILES notation for [(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?

The canonical SMILES for [(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate is C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](C)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.

What is the InChIKey of [(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?

The InChIKey is ZXYIJFHLZHTWCA-PYASWYMGSA-N. The full InChI is InChI=1S/C31H46O10/c1-9-11-12-13-14-15-21(33)38-25-23-22(19(5)24(25)39-27(34)17(3)10-2)26-31(37,30(8,36)28(35)40-26)18(4)16-29(23,7)41-20(6)32/h10,18,23-26,36-37H,9,11-16H2,1-8H3/b17-10-/t18-,23-,24+,25+,26+,29+,30-,31-/m1/s1.

What are the key properties of [(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?

[(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate has a molecular weight of 578.70 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate is sourced from PubChem (CID 161373067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).