(3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one

C15H22O2 — CID 15432646

IUPAC(3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one
SMILESC[C@@H]1CC[C@H]2COC(=O)[C@H]2C2=CC(C)(C)C[C@H]21
InChIInChI=1S/C15H22O2/c1-9-4-5-10-8-17-14(16)13(10)12-7-15(2,3)6-11(9)12/h7,9-11,13H,4-6,8H2,1-3H3/t9-,10+,11+,13-/m1/s1
InChIKeyFCPQZTGWUINDJM-MPPDQPJWSA-N
MW234.34 g/mol
LogP3.18
Rot. Bonds

About (3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one

(3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one (PubChem CID 15432646) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one.

Molecular Properties

Compound Name(3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one
PubChem CID15432646
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one
SMILESC[C@@H]1CC[C@H]2COC(=O)[C@H]2C2=CC(C)(C)C[C@H]21
InChIInChI=1S/C15H22O2/c1-9-4-5-10-8-17-14(16)13(10)12-7-15(2,3)6-11(9)12/h7,9-11,13H,4-6,8H2,1-3H3/t9-,10+,11+,13-/m1/s1
InChIKeyFCPQZTGWUINDJM-MPPDQPJWSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one with MolForge

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Related Compounds

3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896
(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
CID 137321633
3,4-dimethyloxolan-2-one
CID 15090448
6,8,8-trimethyl-3,3a,4,5,6,6a,7,9-octahydroazuleno[4,5-c]furan-1-one
CID 85126210
(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
CID 137321643
(1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one
CID 102596475
methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate
CID 15432640
4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 14344492
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one
CID 12063777
(3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
CID 155466052
(3aS,7Z,7aS)-7-ethylidene-6-[(1R)-1,3,3-trimethylcyclohexyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1-one
CID 162992325

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one?
The IUPAC name of (3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one (CID 15432646) is (3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one.
What is the SMILES notation for (3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one?
The canonical SMILES for (3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one is C[C@@H]1CC[C@H]2COC(=O)[C@H]2C2=CC(C)(C)C[C@H]21.
What is the InChIKey of (3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one?
The InChIKey is FCPQZTGWUINDJM-MPPDQPJWSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-4-5-10-8-17-14(16)13(10)12-7-15(2,3)6-11(9)12/h7,9-11,13H,4-6,8H2,1-3H3/t9-,10+,11+,13-/m1/s1.
What are the key properties of (3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one?
(3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one is sourced from PubChem (CID 15432646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).