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

C10H10O3 — CID 10921069

IUPAC(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESC[C@H]1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1
InChIKeyKWILGNNWGSNMPA-LURJTMIESA-N
MW178.19 g/mol
LogP1.49
Rot. Bonds

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

(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 10921069) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID10921069
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESC[C@H]1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1
InChIKeyKWILGNNWGSNMPA-LURJTMIESA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 118203978
(4R)-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
CID 5275914
8-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 130036440
(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
(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde
CID 44577733
(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one
CID 14807793
[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride
CID 85361826
(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
1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione
CID 163050525
7,15-dihydroxy-11-propyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 20725858
(3S)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 10493415

Frequently Asked Questions

What is the IUPAC name of (3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one (CID 10921069) is (3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one is C[C@H]1Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of (3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is KWILGNNWGSNMPA-LURJTMIESA-N. The full InChI is InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one?
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 178.19 g/mol, XLogP of 1.49, 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-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 10921069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).