5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one

C15H18O2 — CID 3839086

IUPAC5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)OC2CC3(C)CCC=C(C)C3=CC12
InChIInChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,7,11,13H,2,4,6,8H2,1,3H3
InChIKeyVABBBANAQPBXBX-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.16
Rot. Bonds

About 5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one

5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one (PubChem CID 3839086) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one
PubChem CID3839086
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)OC2CC3(C)CCC=C(C)C3=CC12
InChIInChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,7,11,13H,2,4,6,8H2,1,3H3
InChIKeyVABBBANAQPBXBX-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

Costunolide
CID 5281437
(+)-Alantolactone
CID 72724
Bohlmann K2631
CID 327378
(-)-Xanthatin
CID 5281511
1beta-Hydroxyalantolactone
CID 71573444
Sedanolide
CID 5018391
Tomentosin
CID 155173
Nagilactone F
CID 181498
Drimenin
CID 442202
7-Methyl-3-Methylidene-6-(3-Oxobutyl)-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta(B)Furan-2-One
CID 540288
5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 3575
Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-
CID 6436243

Frequently Asked Questions

What is the IUPAC name of 5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one?
The IUPAC name of 5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one (CID 3839086) is 5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for 5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one?
The canonical SMILES for 5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one is C=C1C(=O)OC2CC3(C)CCC=C(C)C3=CC12.
What is the InChIKey of 5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one?
The InChIKey is VABBBANAQPBXBX-UHFFFAOYSA-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/h5,7,11,13H,2,4,6,8H2,1,3H3.
What are the key properties of 5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one?
5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3839086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).