(1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene

C11H14O — CID 6429796

IUPAC(1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene
SMILESC[C@@H]1O[C@@H](C)Cc2ccccc21
InChIInChI=1S/C11H14O/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-6,8-9H,7H2,1-2H3/t8-,9-/m0/s1
InChIKeyAIODYCJUHTYCEB-IUCAKERBSA-N
MW162.23 g/mol
LogP2.71
Rot. Bonds

About (1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene

(1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene (PubChem CID 6429796) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is (1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene
PubChem CID6429796
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name(1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene
SMILESC[C@@H]1O[C@@H](C)Cc2ccccc21
InChIInChI=1S/C11H14O/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-6,8-9H,7H2,1-2H3/t8-,9-/m0/s1
InChIKeyAIODYCJUHTYCEB-IUCAKERBSA-N
XLogP2.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile
CID 125489915
1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene
CID 23288862
(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 15425708
2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one
CID 86243687
ethane;[(1S)-2-methyl-2,3-dihydro-1H-inden-1-yl]methanol
CID 142999040
(2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
CID 99128878
(1S)-1-methyl-2,3-dihydro-1H-inden-2-ol
CID 89059414
(2S)-2-methyl-2,3-dihydro-1-benzofuran
CID 7359194
(2S,4aS,9bR)-2-methyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
CID 11903995
ethane;2-methyl-2,3-dihydro-1-benzofuran
CID 91201191
(1S,2S)-1,2-dimethyl-2,3-dihydro-1H-indene;ethane;methane
CID 157409915
(1S)-2-methyl-2,3-dihydro-1H-inden-1-amine
CID 59444842

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene?
The IUPAC name of (1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene (CID 6429796) is (1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene is C[C@@H]1O[C@@H](C)Cc2ccccc21.
What is the InChIKey of (1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene?
The InChIKey is AIODYCJUHTYCEB-IUCAKERBSA-N. The full InChI is InChI=1S/C11H14O/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-6,8-9H,7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene?
(1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene has a molecular weight of 162.23 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 6429796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).