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

C34H56O12 — CID 78225141

IUPAC[(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-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](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C34H56O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h19-20,22,25-29,31,39-41H,9-18H2,1-8H3/t19-,20+,22+,25-,26-,27+,28+,29+,31-,32+,33-,34-/m1/s1
InChIKeyQDGNOUIXUJZCEY-YDUVOYIISA-N
MW656.81 g/mol
LogP3.74
Rot. Bonds14

About [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-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,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate (PubChem CID 78225141) has the molecular formula C34H56O12 and a molecular weight of 656.81 g/mol. Its IUPAC name is [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-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,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate
PubChem CID78225141
Molecular FormulaC34H56O12
Molecular Weight656.81 g/mol
Exact Mass656.38
IUPAC Name[(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-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](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C34H56O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h19-20,22,25-29,31,39-41H,9-18H2,1-8H3/t19-,20+,22+,25-,26-,27+,28+,29+,31-,32+,33-,34-/m1/s1
InChIKeyQDGNOUIXUJZCEY-YDUVOYIISA-N
XLogP3.74
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 53.74
H-Bond Donors ≤ 53
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'}

Analyze [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-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,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-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,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate (CID 78225141) is [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-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,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-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,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-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](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@@H](O)[C@@]1(C)O.
What is the InChIKey of [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate?
The InChIKey is QDGNOUIXUJZCEY-YDUVOYIISA-N. The full InChI is InChI=1S/C34H56O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h19-20,22,25-29,31,39-41H,9-18H2,1-8H3/t19-,20+,22+,25-,26-,27+,28+,29+,31-,32+,33-,34-/m1/s1.
What are the key properties of [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-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,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-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 656.81 g/mol, XLogP of 3.74, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aR,4S,6S,6aR,7S,8S,9S,9aR,9bS)-6-acetyloxy-4-butanoyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(2R)-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 78225141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).