(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid

C11H12O3 — CID 163392607

IUPAC(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESC[C@@H]1Cc2ccccc2O[C@@H]1C(=O)O
InChIInChI=1S/C11H12O3/c1-7-6-8-4-2-3-5-9(8)14-10(7)11(12)13/h2-5,7,10H,6H2,1H3,(H,12,13)/t7-,10+/m1/s1
InChIKeyPREGCKDNVYMUID-XCBNKYQSSA-N
MW192.21 g/mol
LogP1.71
Rot. Bonds1

About (2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid

(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 163392607) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID163392607
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESC[C@@H]1Cc2ccccc2O[C@@H]1C(=O)O
InChIInChI=1S/C11H12O3/c1-7-6-8-4-2-3-5-9(8)14-10(7)11(12)13/h2-5,7,10H,6H2,1H3,(H,12,13)/t7-,10+/m1/s1
InChIKeyPREGCKDNVYMUID-XCBNKYQSSA-N
XLogP1.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 10658583
(2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 171921029
(2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;ethane
CID 90989077
(2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid
CID 160992250
(2S)-2-methyl-2,3-dihydro-1-benzofuran
CID 7359194
(2S,3R)-3-methyl-N-[(2R)-oxan-2-yl]oxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 175727284
ethane;2-methyl-2,3-dihydro-1-benzofuran
CID 91201191
2-methyl-2,3-dihydro-1-benzofuran;hydrochloride
CID 140983033
N-methyl-N-(1-phenylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51232488
1-(2,3-dihydro-1-benzofuran-2-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107069164
(Z)-2-(2,3-dihydro-1-benzofuran-2-yl)but-2-enamide
CID 90190601
1-(2,3-dihydro-1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364197

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 163392607) is (2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid is C[C@@H]1Cc2ccccc2O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is PREGCKDNVYMUID-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-6-8-4-2-3-5-9(8)14-10(7)11(12)13/h2-5,7,10H,6H2,1H3,(H,12,13)/t7-,10+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 192.21 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 163392607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).