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

C25H38O6 — CID 164614221

IUPAC[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)CC(C)C)C[C@@H](OC(=O)CC(C)C)[C@@]3(C)C[C@H]12
InChIInChI=1S/C25H38O6/c1-13(2)8-21(26)29-19-11-20(31-22(27)9-14(3)4)25(7)12-17-16(6)24(28)30-18(17)10-15(5)23(19)25/h13-15,17-20,23H,6,8-12H2,1-5,7H3/t15-,17-,18+,19+,20-,23-,25-/m1/s1
InChIKeyFQBCFRGCCVYNRG-PCNWWEGESA-N
MW434.57 g/mol
LogP4.46
Rot. Bonds6

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

[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate (PubChem CID 164614221) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate
PubChem CID164614221
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)CC(C)C)C[C@@H](OC(=O)CC(C)C)[C@@]3(C)C[C@H]12
InChIInChI=1S/C25H38O6/c1-13(2)8-21(26)29-19-11-20(31-22(27)9-14(3)4)25(7)12-17-16(6)24(28)30-18(17)10-15(5)23(19)25/h13-15,17-20,23H,6,8-12H2,1-5,7H3/t15-,17-,18+,19+,20-,23-,25-/m1/s1
InChIKeyFQBCFRGCCVYNRG-PCNWWEGESA-N
XLogP4.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.46
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-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-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-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate?
The IUPAC name of [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate (CID 164614221) is [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate.
What is the SMILES notation for [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate?
The canonical SMILES for [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate is C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)CC(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-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate?
The InChIKey is FQBCFRGCCVYNRG-PCNWWEGESA-N. The full InChI is InChI=1S/C25H38O6/c1-13(2)8-21(26)29-19-11-20(31-22(27)9-14(3)4)25(7)12-17-16(6)24(28)30-18(17)10-15(5)23(19)25/h13-15,17-20,23H,6,8-12H2,1-5,7H3/t15-,17-,18+,19+,20-,23-,25-/m1/s1.
What are the key properties of [(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate?
[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate has a molecular weight of 434.57 g/mol, XLogP of 4.46, 6 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-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate is sourced from PubChem (CID 164614221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).