(5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one

C15H20O2 — CID 71681913

IUPAC(5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
SMILESC=C1CC2=C(COC2=O)C[C@@H]2CC(C)(C)C[C@H]12
InChIInChI=1S/C15H20O2/c1-9-4-12-11(8-17-14(12)16)5-10-6-15(2,3)7-13(9)10/h10,13H,1,4-8H2,2-3H3/t10-,13-/m1/s1
InChIKeyBFWAHQUGOVNRMH-ZWNOBZJWSA-N
MW232.32 g/mol
LogP3.24
Rot. Bonds

About (5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one

(5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one (PubChem CID 71681913) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one.

Molecular Properties

Compound Name(5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
PubChem CID71681913
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
SMILESC=C1CC2=C(COC2=O)C[C@@H]2CC(C)(C)C[C@H]12
InChIInChI=1S/C15H20O2/c1-9-4-12-11(8-17-14(12)16)5-10-6-15(2,3)7-13(9)10/h10,13H,1,4-8H2,2-3H3/t10-,13-/m1/s1
InChIKeyBFWAHQUGOVNRMH-ZWNOBZJWSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one with MolForge

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Related Compounds

(5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one
CID 163000598
(3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one
CID 11401100
(5S,5aS,8aR)-9-chloro-5-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 10062457
(5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
CID 10541840
(1S,3S,6S,8S)-6,10,10-trimethyltricyclo[6.3.0.03,6]undecan-2-one
CID 11344778
3,3-dimethyl-6-methylidene-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one
CID 101062057
(3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one
CID 11333453
(2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione
CID 10398064
(1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
CID 10489766
7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one
CID 174496680
5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]
CID 14287443
3,3-dimethyl-6-azabicyclo[3.2.0]heptan-7-one
CID 130019879

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one?
The IUPAC name of (5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one (CID 71681913) is (5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one.
What is the SMILES notation for (5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one?
The canonical SMILES for (5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one is C=C1CC2=C(COC2=O)C[C@@H]2CC(C)(C)C[C@H]12.
What is the InChIKey of (5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one?
The InChIKey is BFWAHQUGOVNRMH-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-4-12-11(8-17-14(12)16)5-10-6-15(2,3)7-13(9)10/h10,13H,1,4-8H2,2-3H3/t10-,13-/m1/s1.
What are the key properties of (5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one?
(5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one has a molecular weight of 232.32 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one is sourced from PubChem (CID 71681913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).