(3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one

C10H9BrO3 — CID 164517324

IUPAC(3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESC[C@H]1Cc2c(Br)ccc(O)c2C(=O)O1
InChIInChI=1S/C10H9BrO3/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5,12H,4H2,1H3/t5-/m0/s1
InChIKeyOAKDFQHJDRFNMW-YFKPBYRVSA-N
MW257.08 g/mol
LogP2.26
Rot. Bonds

About (3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one

(3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 164517324) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is (3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID164517324
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name(3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESC[C@H]1Cc2c(Br)ccc(O)c2C(=O)O1
InChIInChI=1S/C10H9BrO3/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5,12H,4H2,1H3/t5-/m0/s1
InChIKeyOAKDFQHJDRFNMW-YFKPBYRVSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-bromo-7-hydroxy-2-methyl-2,3-dihydroinden-1-one
CID 71082807
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one
CID 78059997
7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 163116437
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 101281145
(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 118203978
4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one
CID 68660902
1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione
CID 163050525

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one (CID 164517324) is (3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one is C[C@H]1Cc2c(Br)ccc(O)c2C(=O)O1.
What is the InChIKey of (3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is OAKDFQHJDRFNMW-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5,12H,4H2,1H3/t5-/m0/s1.
What are the key properties of (3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one?
(3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 257.08 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 164517324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).