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

C36H56O11 — CID 52942385

IUPAC[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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-4-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)CCCCCCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C36H56O11/c1-8-11-13-15-17-19-25(37)44-24-21-34(6,41)28-27(31-36(24,43)35(7,42)33(40)47-31)23(5)29(46-32(39)22(4)10-3)30(28)45-26(38)20-18-16-14-12-9-2/h10,24,28-31,41-43H,8-9,11-21H2,1-7H3/b22-10-/t24-,28+,29-,30-,31-,34-,35+,36+/m0/s1
InChIKeyJKVFSBVRCRYJAF-VXSRQGSSSA-N
MW664.83 g/mol
LogP4.92
Rot. Bonds16

About [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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-4-yl] octanoate

[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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-4-yl] octanoate (PubChem CID 52942385) has the molecular formula C36H56O11 and a molecular weight of 664.83 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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-4-yl] octanoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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-4-yl] octanoate
PubChem CID52942385
Molecular FormulaC36H56O11
Molecular Weight664.83 g/mol
Exact Mass664.38
IUPAC Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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-4-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)CCCCCCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C36H56O11/c1-8-11-13-15-17-19-25(37)44-24-21-34(6,41)28-27(31-36(24,43)35(7,42)33(40)47-31)23(5)29(46-32(39)22(4)10-3)30(28)45-26(38)20-18-16-14-12-9-2/h10,24,28-31,41-43H,8-9,11-21H2,1-7H3/b22-10-/t24-,28+,29-,30-,31-,34-,35+,36+/m0/s1
InChIKeyJKVFSBVRCRYJAF-VXSRQGSSSA-N
XLogP4.92
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 54.92
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)-3,3a,6-trihydroxy-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-4-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)-3,3a,6-trihydroxy-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-4-yl] octanoate?
The IUPAC name of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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-4-yl] octanoate (CID 52942385) is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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-4-yl] octanoate.
What is the SMILES notation for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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-4-yl] octanoate?
The canonical SMILES for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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-4-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)CCCCCCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.
What is the InChIKey of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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-4-yl] octanoate?
The InChIKey is JKVFSBVRCRYJAF-VXSRQGSSSA-N. The full InChI is InChI=1S/C36H56O11/c1-8-11-13-15-17-19-25(37)44-24-21-34(6,41)28-27(31-36(24,43)35(7,42)33(40)47-31)23(5)29(46-32(39)22(4)10-3)30(28)45-26(38)20-18-16-14-12-9-2/h10,24,28-31,41-43H,8-9,11-21H2,1-7H3/b22-10-/t24-,28+,29-,30-,31-,34-,35+,36+/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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-4-yl] octanoate?
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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-4-yl] octanoate has a molecular weight of 664.83 g/mol, XLogP of 4.92, 16 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)-3,3a,6-trihydroxy-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-4-yl] octanoate is sourced from PubChem (CID 52942385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).