[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate

C39H52O12 — CID 52942387

IUPAC[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)c1ccccc1)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C39H52O12/c1-8-11-12-13-17-21-28(41)48-32-30-29(24(5)31(32)49-34(42)23(4)10-3)33-39(46,38(7,45)36(44)50-33)26(47-27(40)18-9-2)22-37(30,6)51-35(43)25-19-15-14-16-20-25/h10,14-16,19-20,26,30-33,45-46H,8-9,11-13,17-18,21-22H2,1-7H3/b23-10-/t26-,30+,31-,32-,33-,37-,38+,39+/m0/s1
InChIKeyIPSARTWLPPYJPY-MODQAZCNSA-N
MW712.83 g/mol
LogP5.22
Rot. Bonds14

About [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate

[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate (PubChem CID 52942387) has the molecular formula C39H52O12 and a molecular weight of 712.83 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate
PubChem CID52942387
Molecular FormulaC39H52O12
Molecular Weight712.83 g/mol
Exact Mass712.35
IUPAC Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)c1ccccc1)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C39H52O12/c1-8-11-12-13-17-21-28(41)48-32-30-29(24(5)31(32)49-34(42)23(4)10-3)33-39(46,38(7,45)36(44)50-33)26(47-27(40)18-9-2)22-37(30,6)51-35(43)25-19-15-14-16-20-25/h10,14-16,19-20,26,30-33,45-46H,8-9,11-13,17-18,21-22H2,1-7H3/b23-10-/t26-,30+,31-,32-,33-,37-,38+,39+/m0/s1
InChIKeyIPSARTWLPPYJPY-MODQAZCNSA-N
XLogP5.22
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate 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-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate?
The IUPAC name of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate (CID 52942387) is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate.
What is the SMILES notation for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate?
The canonical SMILES for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate is C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)c1ccccc1)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-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate?
The InChIKey is IPSARTWLPPYJPY-MODQAZCNSA-N. The full InChI is InChI=1S/C39H52O12/c1-8-11-12-13-17-21-28(41)48-32-30-29(24(5)31(32)49-34(42)23(4)10-3)33-39(46,38(7,45)36(44)50-33)26(47-27(40)18-9-2)22-37(30,6)51-35(43)25-19-15-14-16-20-25/h10,14-16,19-20,26,30-33,45-46H,8-9,11-13,17-18,21-22H2,1-7H3/b23-10-/t26-,30+,31-,32-,33-,37-,38+,39+/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate?
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate has a molecular weight of 712.83 g/mol, XLogP of 5.22, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] benzoate is sourced from PubChem (CID 52942387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).