benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol

C15H18O6 — CID 175357247

IUPACbenzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol
SMILESOCc1cc(CO)cc(CO)c1.Oc1cccc(O)c1O
InChIInChI=1S/C9H12O3.C6H6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12;7-4-2-1-3-5(8)6(4)9/h1-3,10-12H,4-6H2;1-3,7-9H
InChIKeyIBXZEASYHBENIP-UHFFFAOYSA-N
MW294.30 g/mol
LogP0.97
Rot. Bonds3

About benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol

benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol (PubChem CID 175357247) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Namebenzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol
PubChem CID175357247
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namebenzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol
SMILESOCc1cc(CO)cc(CO)c1.Oc1cccc(O)c1O
InChIInChI=1S/C9H12O3.C6H6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12;7-4-2-1-3-5(8)6(4)9/h1-3,10-12H,4-6H2;1-3,7-9H
InChIKeyIBXZEASYHBENIP-UHFFFAOYSA-N
XLogP0.97
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.30
LogP ≤ 50.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol?
The IUPAC name of benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol (CID 175357247) is benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol?
The canonical SMILES for benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol is OCc1cc(CO)cc(CO)c1.Oc1cccc(O)c1O.
What is the InChIKey of benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol?
The InChIKey is IBXZEASYHBENIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C6H6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12;7-4-2-1-3-5(8)6(4)9/h1-3,10-12H,4-6H2;1-3,7-9H.
What are the key properties of benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol?
benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol has a molecular weight of 294.30 g/mol, XLogP of 0.97, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 175357247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).