(2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid

C9H12O4 — CID 102321843

IUPAC(2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid
SMILESCC(C)C1=CC(=O)O[C@@H](C(=O)O)C1
InChIInChI=1S/C9H12O4/c1-5(2)6-3-7(9(11)12)13-8(10)4-6/h4-5,7H,3H2,1-2H3,(H,11,12)/t7-/m1/s1
InChIKeySKKNLYITNDIAQC-SSDOTTSWSA-N
MW184.19 g/mol
LogP0.97
Rot. Bonds2

About (2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid

(2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid (PubChem CID 102321843) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid
PubChem CID102321843
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid
SMILESCC(C)C1=CC(=O)O[C@@H](C(=O)O)C1
InChIInChI=1S/C9H12O4/c1-5(2)6-3-7(9(11)12)13-8(10)4-6/h4-5,7H,3H2,1-2H3,(H,11,12)/t7-/m1/s1
InChIKeySKKNLYITNDIAQC-SSDOTTSWSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 89595392
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CID 131357578
(s)-3-Hydroxy-5-methyl-4-propyl-2h-pyran-2,6(3h)-dione
CID 162625158
4-Methyl-2-(2-methylprop-1-enyl)oxane-2-carboxylic acid
CID 68583993
3-(2-Methoxy-2-oxoethylidene)-2,5-dimethyloxolane-2-carboxylic acid
CID 70075160
2-(Bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)propanoic acid
CID 70129034
5-Ethylidene-2-methyl-3-methylidene-6-oxooxane-2-carboxylic acid
CID 73845284
(Z,2R,3R)-2-hydroxy-4-methyl-6-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-6-oxohex-4-enoic acid
CID 89171934
5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid
CID 90344491
2-Acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid
CID 123452076
2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid
CID 142755179
2-Hydroxyethyl 2-(2,3-dihydroxypropoxy)-3-propylhex-3-enoate
CID 173333533

Frequently Asked Questions

What is the IUPAC name of (2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid?
The IUPAC name of (2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid (CID 102321843) is (2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid.
What is the SMILES notation for (2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid?
The canonical SMILES for (2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid is CC(C)C1=CC(=O)O[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid?
The InChIKey is SKKNLYITNDIAQC-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12O4/c1-5(2)6-3-7(9(11)12)13-8(10)4-6/h4-5,7H,3H2,1-2H3,(H,11,12)/t7-/m1/s1.
What are the key properties of (2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid?
(2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid is sourced from PubChem (CID 102321843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).