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

C11H12O4 — CID 70048394

IUPAC(2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCOc1ccc2c(c1)CC[C@@H](C(=O)O)O2
InChIInChI=1S/C11H12O4/c1-14-8-3-5-9-7(6-8)2-4-10(15-9)11(12)13/h3,5-6,10H,2,4H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyTYIMOLJFMUBRTB-JTQLQIEISA-N
MW208.21 g/mol
LogP1.47
Rot. Bonds2

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

(2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 70048394) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID70048394
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCOc1ccc2c(c1)CC[C@@H](C(=O)O)O2
InChIInChI=1S/C11H12O4/c1-14-8-3-5-9-7(6-8)2-4-10(15-9)11(12)13/h3,5-6,10H,2,4H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyTYIMOLJFMUBRTB-JTQLQIEISA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 94865790
ethane;6-phosphanyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 143613113
(2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 10686807
6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate
CID 141330874
6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 174225433
N-(3,5-dimethoxyphenyl)-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide
CID 44515635
N-[2-(6-methoxy-3,4-dihydro-2H-chromen-2-yl)ethyl]acetamide
CID 18177456
6-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392785
(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 10632089
7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 18005850
6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 54054538
6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;piperidine-1-carboxamide
CID 69467319

Frequently Asked Questions

What is the IUPAC name of (2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of (2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 70048394) is (2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for (2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for (2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid is COc1ccc2c(c1)CC[C@@H](C(=O)O)O2.
What is the InChIKey of (2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is TYIMOLJFMUBRTB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12O4/c1-14-8-3-5-9-7(6-8)2-4-10(15-9)11(12)13/h3,5-6,10H,2,4H2,1H3,(H,12,13)/t10-/m0/s1.
What are the key properties of (2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid?
(2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 208.21 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 70048394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).