[(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate

C38H66O13 — CID 78225674

IUPAC[(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@@H](C)[C@H]2[C@H]1[C@@](C)(OC(C)=O)C[C@H](O[C@@H](O)CCC)[C@@]1(O[C@H](O)CCC)[C@H]2O[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C38H66O13/c1-10-14-15-16-17-20-27(41)47-32-30-29(23(6)31(32)48-34(43)22(5)13-4)33-38(51-28(42)19-12-3,37(9,45)35(44)49-33)25(46-26(40)18-11-2)21-36(30,8)50-24(7)39/h22-23,25-26,28-33,35,40,42,44-45H,10-21H2,1-9H3/t22-,23-,25-,26+,28-,29-,30+,31-,32-,33-,35+,36-,37+,38+/m0/s1
InChIKeyDORRXXBOCMJOLM-KHQUJIFUSA-N
MW730.93 g/mol
LogP4.67
Rot. Bonds19

About [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate

[(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate (PubChem CID 78225674) has the molecular formula C38H66O13 and a molecular weight of 730.93 g/mol. Its IUPAC name is [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate.

Molecular Properties

Compound Name[(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate
PubChem CID78225674
Molecular FormulaC38H66O13
Molecular Weight730.93 g/mol
Exact Mass730.45
IUPAC Name[(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@@H](C)[C@H]2[C@H]1[C@@](C)(OC(C)=O)C[C@H](O[C@@H](O)CCC)[C@@]1(O[C@H](O)CCC)[C@H]2O[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C38H66O13/c1-10-14-15-16-17-20-27(41)47-32-30-29(23(6)31(32)48-34(43)22(5)13-4)33-38(51-28(42)19-12-3,37(9,45)35(44)49-33)25(46-26(40)18-11-2)21-36(30,8)50-24(7)39/h22-23,25-26,28-33,35,40,42,44-45H,10-21H2,1-9H3/t22-,23-,25-,26+,28-,29-,30+,31-,32-,33-,35+,36-,37+,38+/m0/s1
InChIKeyDORRXXBOCMJOLM-KHQUJIFUSA-N
XLogP4.67
TPSA187.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.93
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate?
The IUPAC name of [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate (CID 78225674) is [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate.
What is the SMILES notation for [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate?
The canonical SMILES for [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@@H](C)[C@H]2[C@H]1[C@@](C)(OC(C)=O)C[C@H](O[C@@H](O)CCC)[C@@]1(O[C@H](O)CCC)[C@H]2O[C@@H](O)[C@@]1(C)O.
What is the InChIKey of [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate?
The InChIKey is DORRXXBOCMJOLM-KHQUJIFUSA-N. The full InChI is InChI=1S/C38H66O13/c1-10-14-15-16-17-20-27(41)47-32-30-29(23(6)31(32)48-34(43)22(5)13-4)33-38(51-28(42)19-12-3,37(9,45)35(44)49-33)25(46-26(40)18-11-2)21-36(30,8)50-24(7)39/h22-23,25-26,28-33,35,40,42,44-45H,10-21H2,1-9H3/t22-,23-,25-,26+,28-,29-,30+,31-,32-,33-,35+,36-,37+,38+/m0/s1.
What are the key properties of [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate?
[(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate has a molecular weight of 730.93 g/mol, XLogP of 4.67, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aS,9bS)-6-acetyloxy-2,3-dihydroxy-4-[(1R)-1-hydroxybutoxy]-3a-[(1S)-1-hydroxybutoxy]-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate is sourced from PubChem (CID 78225674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).