(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one

C15H20O2 — CID 101136123

IUPAC(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)CC3=C(C[C@@H]12)C(C)C(=O)O3
InChIInChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10,12H,1,4-8H2,2-3H3/t10?,12-,15+/m0/s1
InChIKeyHVXUKRCJYSIZFL-PMPKIWSKSA-N
MW232.32 g/mol
LogP3.59
Rot. Bonds

About (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one

(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 101136123) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID101136123
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)CC3=C(C[C@@H]12)C(C)C(=O)O3
InChIInChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10,12H,1,4-8H2,2-3H3/t10?,12-,15+/m0/s1
InChIKeyHVXUKRCJYSIZFL-PMPKIWSKSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
CID 162948347
(3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
CID 162948351
(3R,3aR,4aS,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162923993
(4aS,8aR)-8a-methyl-4-methylidene-6-propan-2-ylidene-2,3,4a,5,7,8-hexahydro-1H-naphthalene
CID 10655819
9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one
CID 163096126
(3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 14633211
(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142040574
3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol
CID 162864630
(2'R,3aR,4aS,8aR,9aR)-2',8a-dimethyl-5-methylidenespiro[3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3,1'-cyclopropane]-2-one
CID 11108081
4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one
CID 20645018
4-hydroxy-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 14635628
(4aS,8aR,9aS)-9a-ethoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
CID 14448075

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one (CID 101136123) is (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)CC3=C(C[C@@H]12)C(C)C(=O)O3.
What is the InChIKey of (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is HVXUKRCJYSIZFL-PMPKIWSKSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10,12H,1,4-8H2,2-3H3/t10?,12-,15+/m0/s1.
What are the key properties of (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one?
(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 101136123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).