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

C45H64O13 — CID 90273514

About [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-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,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-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 90273514) has the molecular formula C45H64O13 and a molecular weight of 812.99 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-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,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-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: 90273514
• Molecular Formula: C45H64O13
• Molecular Weight: 812.99 g/mol
• Exact Mass: 812.43
• IUPAC Name: [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-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)OC1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)CC(OC(=O)CCc1ccc(O)c(CCCCCC)c1)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
• InChI: InChI=1S/C45H64O13/c1-9-12-14-16-18-20-34(48)55-39-37-36(28(5)38(39)56-41(50)27(4)11-3)40-45(53,44(8,52)42(51)57-40)33(26-43(37,7)58-29(6)46)54-35(49)24-22-30-21-23-32(47)31(25-30)19-17-15-13-10-2/h11,21,23,25,33,37-40,47,52-53H,9-10,12-20,22,24,26H2,1-8H3/b27-11-/t33?,37-,38?,39+,40+,43+,44-,45-/m1/s1
• InChIKey: QOWFBPGSIGNDEL-NYKNVDKPSA-N
• XLogP: 6.59
• TPSA: 192.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.99
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-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,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate (CID 90273514) is [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-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,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-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,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-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)OC1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)CC(OC(=O)CCc1ccc(O)c(CCCCCC)c1)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.

What is the InChIKey of [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-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 QOWFBPGSIGNDEL-NYKNVDKPSA-N. The full InChI is InChI=1S/C45H64O13/c1-9-12-14-16-18-20-34(48)55-39-37-36(28(5)38(39)56-41(50)27(4)11-3)40-45(53,44(8,52)42(51)57-40)33(26-43(37,7)58-29(6)46)54-35(49)24-22-30-21-23-32(47)31(25-30)19-17-15-13-10-2/h11,21,23,25,33,37-40,47,52-53H,9-10,12-20,22,24,26H2,1-8H3/b27-11-/t33?,37-,38?,39+,40+,43+,44-,45-/m1/s1.

What are the key properties of [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-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,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-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 812.99 g/mol, XLogP of 6.59, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-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 90273514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).