(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate

C14H12O6 — CID 135364269

IUPAC(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCc2cc(=O)c(O)co2)c1
InChIInChI=1S/C14H12O6/c1-8-2-3-11(15)10(4-8)14(18)20-6-9-5-12(16)13(17)7-19-9/h2-5,7,15,17H,6H2,1H3
InChIKeyGPGQJQCNVXISPU-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.72
Rot. Bonds3

About (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate

(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate (PubChem CID 135364269) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate
PubChem CID135364269
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCc2cc(=O)c(O)co2)c1
InChIInChI=1S/C14H12O6/c1-8-2-3-11(15)10(4-8)14(18)20-6-9-5-12(16)13(17)7-19-9/h2-5,7,15,17H,6H2,1H3
InChIKeyGPGQJQCNVXISPU-UHFFFAOYSA-N
XLogP1.72
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate
CID 145340609
(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 135364328
(5-methyl-1,2-oxazol-3-yl)methyl 2-hydroxy-5-methylbenzoate
CID 17423867
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771227
(3-methylquinoxalin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18199245
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18089260
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 138857538
(5-methoxy-4-oxopyran-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 71971121
2-(chloromethyl)-5-hydroxypyran-4-one;5-hydroxy-2-methylpyran-4-one;methane
CID 161092381
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 46805251
(3-methylphenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786463
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate
CID 7771336

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate (CID 135364269) is (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)OCc2cc(=O)c(O)co2)c1.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate?
The InChIKey is GPGQJQCNVXISPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-8-2-3-11(15)10(4-8)14(18)20-6-9-5-12(16)13(17)7-19-9/h2-5,7,15,17H,6H2,1H3.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate?
(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate has a molecular weight of 276.24 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 135364269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).