7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

C15H18O3 — CID 76518531

IUPAC7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1CC(O)CC2(C)CC3OC(=O)C(=C)C3C=C12
InChIInChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,10-11,13,16H,1-2,4,6-7H2,3H3
InChIKeyRTCBEIZCBZSCEH-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.13
Rot. Bonds

About 7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 76518531) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID76518531
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1CC(O)CC2(C)CC3OC(=O)C(=C)C3C=C12
InChIInChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,10-11,13,16H,1-2,4,6-7H2,3H3
InChIKeyRTCBEIZCBZSCEH-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (CID 76518531) is 7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is C=C1CC(O)CC2(C)CC3OC(=O)C(=C)C3C=C12.
What is the InChIKey of 7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is RTCBEIZCBZSCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,10-11,13,16H,1-2,4,6-7H2,3H3.
What are the key properties of 7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8a-methyl-3,5-dimethylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 76518531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).