(3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

C15H20O3 — CID 162872679

IUPAC(3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1CC[C@H]2[C@@H](OC(=O)[C@H]2C)[C@H]2[C@@H]1CC(=O)[C@@H]2C
InChIInChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8-11,13-14H,1,4-6H2,2-3H3/t8-,9-,10+,11+,13+,14+/m0/s1
InChIKeyQEFUTRKIARMBLC-WKSZEZMPSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds

About (3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

(3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (PubChem CID 162872679) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
PubChem CID162872679
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1CC[C@H]2[C@@H](OC(=O)[C@H]2C)[C@H]2[C@@H]1CC(=O)[C@@H]2C
InChIInChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8-11,13-14H,1,4-6H2,2-3H3/t8-,9-,10+,11+,13+,14+/m0/s1
InChIKeyQEFUTRKIARMBLC-WKSZEZMPSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione with MolForge

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(3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (CID 162872679) is (3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione is C=C1CC[C@H]2[C@@H](OC(=O)[C@H]2C)[C@H]2[C@@H]1CC(=O)[C@@H]2C.
What is the InChIKey of (3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The InChIKey is QEFUTRKIARMBLC-WKSZEZMPSA-N. The full InChI is InChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8-11,13-14H,1,4-6H2,2-3H3/t8-,9-,10+,11+,13+,14+/m0/s1.
What are the key properties of (3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
(3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione has a molecular weight of 248.32 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 162872679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).