(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one

C11H12O3 — CID 118203978

IUPAC(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
SMILESCc1ccc2c(c1O)C(=O)O[C@@H](C)C2
InChIInChI=1S/C11H12O3/c1-6-3-4-8-5-7(2)14-11(13)9(8)10(6)12/h3-4,7,12H,5H2,1-2H3/t7-/m0/s1
InChIKeySLYRNFYMGDTQEZ-ZETCQYMHSA-N
MW192.21 g/mol
LogP1.80
Rot. Bonds

About (3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one

(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one (PubChem CID 118203978) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
PubChem CID118203978
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
SMILESCc1ccc2c(c1O)C(=O)O[C@@H](C)C2
InChIInChI=1S/C11H12O3/c1-6-3-4-8-5-7(2)14-11(13)9(8)10(6)12/h3-4,7,12H,5H2,1-2H3/t7-/m0/s1
InChIKeySLYRNFYMGDTQEZ-ZETCQYMHSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
5-hydroxy-2,2,8-trimethyl-3,4,8,9-tetrahydropyrano[3,4-g]chromen-6-one
CID 11623082
6-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl)-9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
CID 102072097
(2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid
CID 166624717
(3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 164517324
5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 11687510
(10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate
CID 162998589
7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 163116437
(3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione
CID 125181857
7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one
CID 163934825
5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 101281145
(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde
CID 44577733

Frequently Asked Questions

What is the IUPAC name of (3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one (CID 118203978) is (3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one is Cc1ccc2c(c1O)C(=O)O[C@@H](C)C2.
What is the InChIKey of (3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one?
The InChIKey is SLYRNFYMGDTQEZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12O3/c1-6-3-4-8-5-7(2)14-11(13)9(8)10(6)12/h3-4,7,12H,5H2,1-2H3/t7-/m0/s1.
What are the key properties of (3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one?
(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one has a molecular weight of 192.21 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 118203978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).