[(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=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)C(C)C)C[C@@H](OC(=O)CC(C)C)[C@@]3(C)C[C@H]12
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
MW420.55 g/mol
LogP4.07
Rot. Bonds5

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 420.55 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 Weight420.55 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=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)C(C)C)C[C@@H](OC(=O)CC(C)C)[C@@]3(C)C[C@H]12
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
XLogP4.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.07
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=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)C(C)C)C[C@@H](OC(=O)CC(C)C)[C@@]3(C)C[C@H]12.
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 420.55 g/mol, XLogP of 4.07, 5 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).