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

C11H12O3 — CID 94865790

IUPAC(2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCc1ccc2c(c1)CC[C@@H](C(=O)O)O2
InChIInChI=1S/C11H12O3/c1-7-2-4-9-8(6-7)3-5-10(14-9)11(12)13/h2,4,6,10H,3,5H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyPXDGCYQSRSOBOE-JTQLQIEISA-N
MW192.21 g/mol
LogP1.77
Rot. Bonds1

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

(2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 94865790) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID94865790
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCc1ccc2c(c1)CC[C@@H](C(=O)O)O2
InChIInChI=1S/C11H12O3/c1-7-2-4-9-8(6-7)3-5-10(14-9)11(12)13/h2,4,6,10H,3,5H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyPXDGCYQSRSOBOE-JTQLQIEISA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of (2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 94865790) is (2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for (2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for (2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid is Cc1ccc2c(c1)CC[C@@H](C(=O)O)O2.
What is the InChIKey of (2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is PXDGCYQSRSOBOE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12O3/c1-7-2-4-9-8(6-7)3-5-10(14-9)11(12)13/h2,4,6,10H,3,5H2,1H3,(H,12,13)/t10-/m0/s1.
What are the key properties of (2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
(2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 192.21 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 94865790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).