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

C15H18O3 — CID 126698561

IUPAC(3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione
SMILESC=C1C(=O)O[C@@]2(C)[C@@H]3C(=O)C=CC3[C@@H](C)CC[C@@H]12
InChIInChI=1S/C15H18O3/c1-8-4-6-11-9(2)14(17)18-15(11,3)13-10(8)5-7-12(13)16/h5,7-8,10-11,13H,2,4,6H2,1,3H3/t8-,10?,11-,13-,15+/m0/s1
InChIKeyIFSBUYVQMWNKIE-NQUAXSDYSA-N
MW246.31 g/mol
LogP2.28
Rot. Bonds

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

(3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione (PubChem CID 126698561) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name(3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione
PubChem CID126698561
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione
SMILESC=C1C(=O)O[C@@]2(C)[C@@H]3C(=O)C=CC3[C@@H](C)CC[C@@H]12
InChIInChI=1S/C15H18O3/c1-8-4-6-11-9(2)14(17)18-15(11,3)13-10(8)5-7-12(13)16/h5,7-8,10-11,13H,2,4,6H2,1,3H3/t8-,10?,11-,13-,15+/m0/s1
InChIKeyIFSBUYVQMWNKIE-NQUAXSDYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione?
The IUPAC name of (3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione (CID 126698561) is (3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for (3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for (3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione is C=C1C(=O)O[C@@]2(C)[C@@H]3C(=O)C=CC3[C@@H](C)CC[C@@H]12.
What is the InChIKey of (3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione?
The InChIKey is IFSBUYVQMWNKIE-NQUAXSDYSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-4-6-11-9(2)14(17)18-15(11,3)13-10(8)5-7-12(13)16/h5,7-8,10-11,13H,2,4,6H2,1,3H3/t8-,10?,11-,13-,15+/m0/s1.
What are the key properties of (3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione?
(3aS,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-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,6S,9aR,9bR)-6,9b-dimethyl-3-methylidene-3a,4,5,6,6a,9a-hexahydroazuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 126698561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).