[(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate

C12H14O6 — CID 139590801

IUPAC[(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate
SMILESCc1cc(O)cc(O)c1C(=O)O[C@@H]1COC[C@@H]1O
InChIInChI=1S/C12H14O6/c1-6-2-7(13)3-8(14)11(6)12(16)18-10-5-17-4-9(10)15/h2-3,9-10,13-15H,4-5H2,1H3/t9-,10+/m0/s1
InChIKeyQIBTYXYJQXVZSI-VHSXEESVSA-N
MW254.24 g/mol
LogP0.32
Rot. Bonds2

About [(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate

[(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate (PubChem CID 139590801) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate
PubChem CID139590801
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name[(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate
SMILESCc1cc(O)cc(O)c1C(=O)O[C@@H]1COC[C@@H]1O
InChIInChI=1S/C12H14O6/c1-6-2-7(13)3-8(14)11(6)12(16)18-10-5-17-4-9(10)15/h2-3,9-10,13-15H,4-5H2,1H3/t9-,10+/m0/s1
InChIKeyQIBTYXYJQXVZSI-VHSXEESVSA-N
XLogP0.32
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate?
The IUPAC name of [(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate (CID 139590801) is [(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate.
What is the SMILES notation for [(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate?
The canonical SMILES for [(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate is Cc1cc(O)cc(O)c1C(=O)O[C@@H]1COC[C@@H]1O.
What is the InChIKey of [(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate?
The InChIKey is QIBTYXYJQXVZSI-VHSXEESVSA-N. The full InChI is InChI=1S/C12H14O6/c1-6-2-7(13)3-8(14)11(6)12(16)18-10-5-17-4-9(10)15/h2-3,9-10,13-15H,4-5H2,1H3/t9-,10+/m0/s1.
What are the key properties of [(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate?
[(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate has a molecular weight of 254.24 g/mol, XLogP of 0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate is sourced from PubChem (CID 139590801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).