(3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid

C12H11ClO5 — CID 71561208

IUPAC(3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
SMILESCOc1c(C(=O)O)cc(Cl)c2c1C(=O)O[C@H](C)C2
InChIInChI=1S/C12H11ClO5/c1-5-3-6-8(13)4-7(11(14)15)10(17-2)9(6)12(16)18-5/h4-5H,3H2,1-2H3,(H,14,15)/t5-/m1/s1
InChIKeyCOOKSONQFOLZSK-RXMQYKEDSA-N
MW270.67 g/mol
LogP2.15
Rot. Bonds2

About (3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid

(3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid (PubChem CID 71561208) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is (3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
PubChem CID71561208
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Name(3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
SMILESCOc1c(C(=O)O)cc(Cl)c2c1C(=O)O[C@H](C)C2
InChIInChI=1S/C12H11ClO5/c1-5-3-6-8(13)4-7(11(14)15)10(17-2)9(6)12(16)18-5/h4-5H,3H2,1-2H3,(H,14,15)/t5-/m1/s1
InChIKeyCOOKSONQFOLZSK-RXMQYKEDSA-N
XLogP2.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanone
CID 83898955
7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 163116437
2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]butanedioic acid
CID 175389818
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
3-amino-5-chloro-2,4-dimethoxybenzoic acid
CID 84695063
5-chloro-3-(dimethylamino)-2-methoxybenzoic acid
CID 10728138
4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylic acid
CID 117414815
azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid
CID 146291081
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
CID 102228350
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
CID 102228351
5-chloro-2-methoxy-3-(methoxymethyl)benzoic acid
CID 83894548

Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid?
The IUPAC name of (3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid (CID 71561208) is (3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid.
What is the SMILES notation for (3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid?
The canonical SMILES for (3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid is COc1c(C(=O)O)cc(Cl)c2c1C(=O)O[C@H](C)C2.
What is the InChIKey of (3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid?
The InChIKey is COOKSONQFOLZSK-RXMQYKEDSA-N. The full InChI is InChI=1S/C12H11ClO5/c1-5-3-6-8(13)4-7(11(14)15)10(17-2)9(6)12(16)18-5/h4-5H,3H2,1-2H3,(H,14,15)/t5-/m1/s1.
What are the key properties of (3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid?
(3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid has a molecular weight of 270.67 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid is sourced from PubChem (CID 71561208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).