(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid

C11H12O4 — CID 7061285

IUPAC(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOc1ccc2c(c1)C[C@H](C(=O)O)CO2
InChIInChI=1S/C11H12O4/c1-14-9-2-3-10-7(5-9)4-8(6-15-10)11(12)13/h2-3,5,8H,4,6H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeyYFYLMFXPYODSEB-QMMMGPOBSA-N
MW208.21 g/mol
LogP1.33
Rot. Bonds2

About (3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid

(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 7061285) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID7061285
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOc1ccc2c(c1)C[C@H](C(=O)O)CO2
InChIInChI=1S/C11H12O4/c1-14-9-2-3-10-7(5-9)4-8(6-15-10)11(12)13/h2-3,5,8H,4,6H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeyYFYLMFXPYODSEB-QMMMGPOBSA-N
XLogP1.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 47170033
6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 58164198
2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]propanoic acid
CID 119358196
3-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]propanoic acid
CID 119350891
6-methoxy-N-propyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578230
2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid
CID 119348268
N-(1-amino-2-methylpropan-2-yl)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 119523565
(4-aminopiperidin-1-yl)-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 119375217
(3S)-6-methoxy-N-methyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 124617356
(3S)-N-cyclopropyl-6-methoxy-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 124627199
(3S)-N-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713329
(3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 98119594

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of (3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 7061285) is (3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for (3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid is COc1ccc2c(c1)C[C@H](C(=O)O)CO2.
What is the InChIKey of (3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is YFYLMFXPYODSEB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12O4/c1-14-9-2-3-10-7(5-9)4-8(6-15-10)11(12)13/h2-3,5,8H,4,6H2,1H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 208.21 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 7061285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).