(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate

C14H12O7 — CID 135364328

IUPAC(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCc2cc(=O)c(O)co2)c1O
InChIInChI=1S/C14H12O7/c1-19-12-4-2-3-9(13(12)17)14(18)21-6-8-5-10(15)11(16)7-20-8/h2-5,7,16-17H,6H2,1H3
InChIKeyBHVFBTSZWVRSHQ-UHFFFAOYSA-N
MW292.24 g/mol
LogP1.42
Rot. Bonds4

About (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate

(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate (PubChem CID 135364328) has the molecular formula C14H12O7 and a molecular weight of 292.24 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate
PubChem CID135364328
Molecular FormulaC14H12O7
Molecular Weight292.24 g/mol
Exact Mass292.06
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCc2cc(=O)c(O)co2)c1O
InChIInChI=1S/C14H12O7/c1-19-12-4-2-3-9(13(12)17)14(18)21-6-8-5-10(15)11(16)7-20-8/h2-5,7,16-17H,6H2,1H3
InChIKeyBHVFBTSZWVRSHQ-UHFFFAOYSA-N
XLogP1.42
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-5-methylbenzoate
CID 135364269
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18075732
prop-2-enyl 2-hydroxy-3-methoxybenzoate
CID 142667265
[2-(methylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075718
2,3-dihydroxy-N'-(2-hydroxy-3-methoxybenzoyl)benzohydrazide
CID 24773714
(6-chloro-3-pyridinyl)methyl 2-hydroxy-3-methoxybenzoate
CID 31916473
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
CID 84559516
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 17425090
2-(3,5-dimethylphenoxy)ethyl 2-hydroxy-3-methoxybenzoate
CID 46805086
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-3-methoxybenzoate
CID 18199087

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate (CID 135364328) is (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate is COc1cccc(C(=O)OCc2cc(=O)c(O)co2)c1O.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate?
The InChIKey is BHVFBTSZWVRSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O7/c1-19-12-4-2-3-9(13(12)17)14(18)21-6-8-5-10(15)11(16)7-20-8/h2-5,7,16-17H,6H2,1H3.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate?
(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate has a molecular weight of 292.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 135364328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).