(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'}

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Related Compounds

(3S)-1,3-dimethyl-2,3-dihydro-1H-indene
CID 143951833
1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene
CID 143948279
1,1'-biphenyl;2-methyloxirane
CID 87315109
4-methyl-3,4-dihydro-1,2-benzodioxine
CID 54240008
ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate
CID 132528252
2-ethenyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 168728590
4-methyl-3-methylidene-2-phenyloxolane
CID 102507227
1-ethenyl-3-phenyl-1H-isochromene
CID 15488576
(1S,3S)-3-methyl-2,3-dihydro-1H-inden-1-amine
CID 28502914
(1R,3S)-3-methyl-2,3-dihydro-1H-inden-1-ol
CID 640582
3-methyl-5-phenyl-2,3-dihydro-1-benzofuran-7-amine
CID 149116016
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605

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).