[5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate

C14H14O7 — CID 163071099

IUPAC[5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate
SMILESO=C(OC1C(=O)C(CO)=CC(O)C1O)c1cccc(O)c1
InChIInChI=1S/C14H14O7/c15-6-8-5-10(17)12(19)13(11(8)18)21-14(20)7-2-1-3-9(16)4-7/h1-5,10,12-13,15-17,19H,6H2
InChIKeySNBAWTHXVVSPPU-UHFFFAOYSA-N
MW294.26 g/mol
LogP-0.86
Rot. Bonds3

About [5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate

[5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate (PubChem CID 163071099) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is [5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate
PubChem CID163071099
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Name[5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate
SMILESO=C(OC1C(=O)C(CO)=CC(O)C1O)c1cccc(O)c1
InChIInChI=1S/C14H14O7/c15-6-8-5-10(17)12(19)13(11(8)18)21-14(20)7-2-1-3-9(16)4-7/h1-5,10,12-13,15-17,19H,6H2
InChIKeySNBAWTHXVVSPPU-UHFFFAOYSA-N
XLogP-0.86
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate?
The IUPAC name of [5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate (CID 163071099) is [5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate.
What is the SMILES notation for [5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate?
The canonical SMILES for [5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate is O=C(OC1C(=O)C(CO)=CC(O)C1O)c1cccc(O)c1.
What is the InChIKey of [5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate?
The InChIKey is SNBAWTHXVVSPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O7/c15-6-8-5-10(17)12(19)13(11(8)18)21-14(20)7-2-1-3-9(16)4-7/h1-5,10,12-13,15-17,19H,6H2.
What are the key properties of [5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate?
[5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate has a molecular weight of 294.26 g/mol, XLogP of -0.86, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate is sourced from PubChem (CID 163071099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).