2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde

C16H14O6 — CID 122681073

IUPAC2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(-c2cc(CO)c(O)c(CO)c2)cc(C=O)c1O
InChIInChI=1S/C16H14O6/c17-5-11-1-9(2-12(6-18)15(11)21)10-3-13(7-19)16(22)14(4-10)8-20/h1-6,19-22H,7-8H2
InChIKeyLTVFVGKZTJVGRG-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.37
Rot. Bonds5

About 2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde

2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde (PubChem CID 122681073) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde
PubChem CID122681073
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(-c2cc(CO)c(O)c(CO)c2)cc(C=O)c1O
InChIInChI=1S/C16H14O6/c17-5-11-1-9(2-12(6-18)15(11)21)10-3-13(7-19)16(22)14(4-10)8-20/h1-6,19-22H,7-8H2
InChIKeyLTVFVGKZTJVGRG-UHFFFAOYSA-N
XLogP1.37
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde?
The IUPAC name of 2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde (CID 122681073) is 2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde?
The canonical SMILES for 2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde is O=Cc1cc(-c2cc(CO)c(O)c(CO)c2)cc(C=O)c1O.
What is the InChIKey of 2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde?
The InChIKey is LTVFVGKZTJVGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c17-5-11-1-9(2-12(6-18)15(11)21)10-3-13(7-19)16(22)14(4-10)8-20/h1-6,19-22H,7-8H2.
What are the key properties of 2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde?
2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde has a molecular weight of 302.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 122681073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).