3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

C7H10O4 — CID 123309682

IUPAC3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC1OC(C(=O)O)=CCC1O
InChIInChI=1S/C7H10O4/c1-4-5(8)2-3-6(11-4)7(9)10/h3-5,8H,2H2,1H3,(H,9,10)
InChIKeyKYOHZUAZOIHNQD-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.12
Rot. Bonds1

About 3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 123309682) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID123309682
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC1OC(C(=O)O)=CCC1O
InChIInChI=1S/C7H10O4/c1-4-5(8)2-3-6(11-4)7(9)10/h3-5,8H,2H2,1H3,(H,9,10)
InChIKeyKYOHZUAZOIHNQD-UHFFFAOYSA-N
XLogP0.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 3010940
4-deoxy-Delta(4)-beta-D-GlcpA
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3,4-dihydro-2H-pyran-6-carboxylic acid
CID 12511667
4-deoxy-L-threo-hex-4-enopyranuronate
CID 91819971
4-deoxy-L-erythro-hex-4-enopyranuronate
CID 91820026
Enoxaparin-tridesulfate depolymerized 7
CID 169501907
4-Deoxy-D-Mannuronic Acid
CID 446144
2,6-Anhydro-3-deoxy-D-erythro-hex-2-enonic acid
CID 5288331
3-Hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one
CID 10584101
(2R,3S)-3,5-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-6-one
CID 15716555
4-deoxy-beta-L-threo-hex-4-enopyranuronate
CID 53262377
4-deoxy-alpha-L-threo-hex-4-enopyranuronoside
CID 52940133

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 123309682) is 3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is CC1OC(C(=O)O)=CCC1O.
What is the InChIKey of 3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is KYOHZUAZOIHNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4-5(8)2-3-6(11-4)7(9)10/h3-5,8H,2H2,1H3,(H,9,10).
What are the key properties of 3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 158.15 g/mol, XLogP of 0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 123309682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).