[(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate

C13H16O6 — CID 163007103

IUPAC[(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate
SMILESCc1cc(O)cc(O)c1C(=O)OCC(=O)C[C@@H](C)O
InChIInChI=1S/C13H16O6/c1-7-3-9(15)5-11(17)12(7)13(18)19-6-10(16)4-8(2)14/h3,5,8,14-15,17H,4,6H2,1-2H3/t8-/m1/s1
InChIKeyXPROBYNUZWGFGY-MRVPVSSYSA-N
MW268.26 g/mol
LogP0.90
Rot. Bonds5

About [(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate

[(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate (PubChem CID 163007103) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is [(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate.

Molecular Properties

Compound Name[(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate
PubChem CID163007103
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name[(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate
SMILESCc1cc(O)cc(O)c1C(=O)OCC(=O)C[C@@H](C)O
InChIInChI=1S/C13H16O6/c1-7-3-9(15)5-11(17)12(7)13(18)19-6-10(16)4-8(2)14/h3,5,8,14-15,17H,4,6H2,1-2H3/t8-/m1/s1
InChIKeyXPROBYNUZWGFGY-MRVPVSSYSA-N
XLogP0.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate
CID 72978900
2,3-dihydroxypropyl 2,4-dihydroxy-6-methylbenzoate
CID 78088469
octyl 2,4-dihydroxy-6-methylbenzoate
CID 177440161
bis(2,4-dihydroxy-6-methylphenyl)methanone
CID 23364960
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
CID 10096758
2-[2-(4-methoxyphenoxy)ethoxy]ethyl 2,4-dihydroxy-6-methylbenzoate
CID 19856989
[6-[6-[(2,4-dihydroxy-6-methylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate
CID 56663793
3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid
CID 162888567
ethyl 4-butoxy-2-hydroxy-6-methylbenzoate
CID 10999530
phenacyl 2,4,6-trihydroxybenzoate
CID 53297893
(4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one
CID 132600117

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate?
The IUPAC name of [(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate (CID 163007103) is [(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate.
What is the SMILES notation for [(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate?
The canonical SMILES for [(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate is Cc1cc(O)cc(O)c1C(=O)OCC(=O)C[C@@H](C)O.
What is the InChIKey of [(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate?
The InChIKey is XPROBYNUZWGFGY-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16O6/c1-7-3-9(15)5-11(17)12(7)13(18)19-6-10(16)4-8(2)14/h3,5,8,14-15,17H,4,6H2,1-2H3/t8-/m1/s1.
What are the key properties of [(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate?
[(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate has a molecular weight of 268.26 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate is sourced from PubChem (CID 163007103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).