[2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate

C14H20O5 — CID 14427472

IUPAC[2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate
SMILESCc1ccc(C(O)(CO)COC(=O)C(C)C)c(O)c1
InChIInChI=1S/C14H20O5/c1-9(2)13(17)19-8-14(18,7-15)11-5-4-10(3)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3
InChIKeyHGIHDUILBYERQC-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.08
Rot. Bonds5

About [2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate

[2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate (PubChem CID 14427472) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate
PubChem CID14427472
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate
SMILESCc1ccc(C(O)(CO)COC(=O)C(C)C)c(O)c1
InChIInChI=1S/C14H20O5/c1-9(2)13(17)19-8-14(18,7-15)11-5-4-10(3)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3
InChIKeyHGIHDUILBYERQC-UHFFFAOYSA-N
XLogP1.08
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate?
The IUPAC name of [2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate (CID 14427472) is [2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate.
What is the SMILES notation for [2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate?
The canonical SMILES for [2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate is Cc1ccc(C(O)(CO)COC(=O)C(C)C)c(O)c1.
What is the InChIKey of [2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate?
The InChIKey is HGIHDUILBYERQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-9(2)13(17)19-8-14(18,7-15)11-5-4-10(3)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3.
What are the key properties of [2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate?
[2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate has a molecular weight of 268.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate is sourced from PubChem (CID 14427472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).