(3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

C15H18O3 — CID 15559183

IUPAC(3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]3[C@H](C)C(=O)C[C@H]3C(=C)CC[C@@H]12
InChIInChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h9-11,13-14H,1-2,4-6H2,3H3/t9-,10+,11+,13+,14+/m1/s1
InChIKeyPVRPBMBRMSXIHM-BDWDCIJZSA-N
MW246.31 g/mol
LogP2.28
Rot. Bonds

About (3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

(3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione (PubChem CID 15559183) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
PubChem CID15559183
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]3[C@H](C)C(=O)C[C@H]3C(=C)CC[C@@H]12
InChIInChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h9-11,13-14H,1-2,4-6H2,3H3/t9-,10+,11+,13+,14+/m1/s1
InChIKeyPVRPBMBRMSXIHM-BDWDCIJZSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione with MolForge

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Related Compounds

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Zaluzanin D
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4-Hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
CID 99967

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione (CID 15559183) is (3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is C=C1C(=O)O[C@@H]2[C@H]3[C@H](C)C(=O)C[C@H]3C(=C)CC[C@@H]12.
What is the InChIKey of (3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The InChIKey is PVRPBMBRMSXIHM-BDWDCIJZSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h9-11,13-14H,1-2,4-6H2,3H3/t9-,10+,11+,13+,14+/m1/s1.
What are the key properties of (3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
(3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione has a molecular weight of 246.31 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 15559183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).