[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate

C24H36O6 — CID 164623157

IUPAC[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate
SMILESC[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@H](C[C@H]3OC(=O)CC(C)C)OC(=O)C(C)C)C)C(=C)C(=O)O2
InChIInChI=1S/C24H36O6/c1-12(2)8-20(25)30-19-10-18(29-22(26)13(3)4)21-14(5)9-17-16(11-24(19,21)7)15(6)23(27)28-17/h12-14,16-19,21H,6,8-11H2,1-5,7H3/t14-,16-,17+,18+,19-,21-,24-/m1/s1
InChIKeyWEMUPIAJTMQYHD-KANBNDILSA-N
MW420.50 g/mol
LogP5.10
Rot. Bonds7

About [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate

[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate (PubChem CID 164623157) has the molecular formula C24H36O6 and a molecular weight of 420.50 g/mol. Its IUPAC name is [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate
PubChem CID164623157
Molecular FormulaC24H36O6
Molecular Weight420.50 g/mol
Exact Mass420.25
IUPAC Name[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate
SMILESC[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@H](C[C@H]3OC(=O)CC(C)C)OC(=O)C(C)C)C)C(=C)C(=O)O2
InChIInChI=1S/C24H36O6/c1-12(2)8-20(25)30-19-10-18(29-22(26)13(3)4)21-14(5)9-17-16(11-24(19,21)7)15(6)23(27)28-17/h12-14,16-19,21H,6,8-11H2,1-5,7H3/t14-,16-,17+,18+,19-,21-,24-/m1/s1
InChIKeyWEMUPIAJTMQYHD-KANBNDILSA-N
XLogP5.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity725

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate?
The IUPAC name of [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate (CID 164623157) is [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate.
What is the SMILES notation for [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate?
The canonical SMILES for [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate is C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@H](C[C@H]3OC(=O)CC(C)C)OC(=O)C(C)C)C)C(=C)C(=O)O2.
What is the InChIKey of [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate?
The InChIKey is WEMUPIAJTMQYHD-KANBNDILSA-N. The full InChI is InChI=1S/C24H36O6/c1-12(2)8-20(25)30-19-10-18(29-22(26)13(3)4)21-14(5)9-17-16(11-24(19,21)7)15(6)23(27)28-17/h12-14,16-19,21H,6,8-11H2,1-5,7H3/t14-,16-,17+,18+,19-,21-,24-/m1/s1.
What are the key properties of [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate?
[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate has a molecular weight of 420.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate is sourced from PubChem (CID 164623157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).