[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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

C32H48O11 — CID 52943584

IUPAC[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C32H48O11/c1-8-11-12-13-14-16-22(34)41-26-24-23(19(5)25(26)42-28(35)18(4)10-3)27-32(39,31(7,38)29(36)43-27)20(17-30(24,6)37)40-21(33)15-9-2/h10,20,24-27,37-39H,8-9,11-17H2,1-7H3/b18-10-/t20-,24+,25-,26-,27-,30-,31+,32+/m0/s1
InChIKeyJZLDSLKESQBASU-MMHRDHQVSA-N
MW608.73 g/mol
LogP3.36
Rot. Bonds12

About [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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 52943584) has the molecular formula C32H48O11 and a molecular weight of 608.73 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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 CID52943584
Molecular FormulaC32H48O11
Molecular Weight608.73 g/mol
Exact Mass608.32
IUPAC Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C32H48O11/c1-8-11-12-13-14-16-22(34)41-26-24-23(19(5)25(26)42-28(35)18(4)10-3)27-32(39,31(7,38)29(36)43-27)20(17-30(24,6)37)40-21(33)15-9-2/h10,20,24-27,37-39H,8-9,11-17H2,1-7H3/b18-10-/t20-,24+,25-,26-,27-,30-,31+,32+/m0/s1
InChIKeyJZLDSLKESQBASU-MMHRDHQVSA-N
XLogP3.36
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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 52943584) is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.
What is the InChIKey of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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 JZLDSLKESQBASU-MMHRDHQVSA-N. The full InChI is InChI=1S/C32H48O11/c1-8-11-12-13-14-16-22(34)41-26-24-23(19(5)25(26)42-28(35)18(4)10-3)27-32(39,31(7,38)29(36)43-27)20(17-30(24,6)37)40-21(33)15-9-2/h10,20,24-27,37-39H,8-9,11-17H2,1-7H3/b18-10-/t20-,24+,25-,26-,27-,30-,31+,32+/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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 608.73 g/mol, XLogP of 3.36, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a,6-trihydroxy-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 52943584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).