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

C12H16O — CID 6429795

IUPAC(1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene
SMILESC[C@@H]1O[C@H](C)c2ccccc2[C@@H]1C
InChIInChI=1S/C12H16O/c1-8-9(2)13-10(3)12-7-5-4-6-11(8)12/h4-10H,1-3H3/t8-,9+,10-/m1/s1
InChIKeyVGXUJWDOBIUFTF-KXUCPTDWSA-N
MW176.26 g/mol
LogP3.27
Rot. Bonds

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

(1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene (PubChem CID 6429795) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene
PubChem CID6429795
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene
SMILESC[C@@H]1O[C@H](C)c2ccccc2[C@@H]1C
InChIInChI=1S/C12H16O/c1-8-9(2)13-10(3)12-7-5-4-6-11(8)12/h4-10H,1-3H3/t8-,9+,10-/m1/s1
InChIKeyVGXUJWDOBIUFTF-KXUCPTDWSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3-methyl-1,3-dihydro-2-benzofuran-1-carbaldehyde
CID 149481699
(1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 6429796
3,4-dimethyl-3,4-dihydro-1H-isochromene
CID 12794873
2-(3-methyloxiran-2-yl)aniline
CID 163937160
8-methylbicyclo[4.2.0]octa-1,3,5-trien-7-ol
CID 12561909
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194
(1R,3R)-2-methyl-2,3-dihydro-1H-indene-1,3-diol
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CID 6452030
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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene?
The IUPAC name of (1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene (CID 6429795) is (1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene is C[C@@H]1O[C@H](C)c2ccccc2[C@@H]1C.
What is the InChIKey of (1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene?
The InChIKey is VGXUJWDOBIUFTF-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H16O/c1-8-9(2)13-10(3)12-7-5-4-6-11(8)12/h4-10H,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of (1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene?
(1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene has a molecular weight of 176.26 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 6429795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).