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

C15H18O2 — CID 14448073

IUPAC(4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15-/m0/s1
InChIKeyZTVSGQPHMUYCRS-WFASDCNBSA-N
MW230.31 g/mol
LogP3.51
Rot. Bonds

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

(4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 14448073) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID14448073
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15-/m0/s1
InChIKeyZTVSGQPHMUYCRS-WFASDCNBSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.51
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

Atractylenolide I
CID 5321018
Chloranthalactone A
CID 333361
[(5aS,9aS)-6,6,9a-trimethyl-3-oxo-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-5-yl] acetate
CID 16109830
Dehydroshizukanolide
CID 563287
Jolkinolide E
CID 5318716
Atractylenolide I [M+H]+
CID 14448072
(4aR,5S)-3,4a-Dimethyl-2-oxo-2,4,4a,5,6,7-hexahydro-naphtho[2,3-b]furan-5-carboxylic acid
CID 477028
(5As)-3,5a,9-trimethyl-2-oxo-2,4,5,5a,6,7-hexahydronaphtho[1,2-b]furan-8-yl acetate
CID 237944
Tubipolide G
CID 10379244
Tubipolide B
CID 11776031
Bemadienolide
CID 12300028
Shizukolidol
CID 91884869

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 14448073) is (4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12.
What is the InChIKey of (4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is ZTVSGQPHMUYCRS-WFASDCNBSA-N. The full InChI is InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15-/m0/s1.
What are the key properties of (4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
(4aS,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.51, 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-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 14448073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).