(1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene

C12H14O — CID 138550944

IUPAC(1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene
SMILESC=C[C@@H]1OC[C@H](C)c2ccccc21
InChIInChI=1S/C12H14O/c1-3-12-11-7-5-4-6-10(11)9(2)8-13-12/h3-7,9,12H,1,8H2,2H3/t9-,12-/m0/s1
InChIKeyRITQTDCCRNXZQK-CABZTGNLSA-N
MW174.24 g/mol
LogP3.05
Rot. Bonds1

About (1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene

(1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene (PubChem CID 138550944) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene
PubChem CID138550944
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene
SMILESC=C[C@@H]1OC[C@H](C)c2ccccc21
InChIInChI=1S/C12H14O/c1-3-12-11-7-5-4-6-10(11)9(2)8-13-12/h3-7,9,12H,1,8H2,2H3/t9-,12-/m0/s1
InChIKeyRITQTDCCRNXZQK-CABZTGNLSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene?
The IUPAC name of (1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene (CID 138550944) is (1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene is C=C[C@@H]1OC[C@H](C)c2ccccc21.
What is the InChIKey of (1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene?
The InChIKey is RITQTDCCRNXZQK-CABZTGNLSA-N. The full InChI is InChI=1S/C12H14O/c1-3-12-11-7-5-4-6-10(11)9(2)8-13-12/h3-7,9,12H,1,8H2,2H3/t9-,12-/m0/s1.
What are the key properties of (1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene?
(1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene has a molecular weight of 174.24 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-ethenyl-4-methyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 138550944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).