4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol

C30H30O9 — CID 22095439

IUPAC4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol
SMILESOCc1cc(-c2cc(-c3cc(CO)c(O)c(CO)c3)cc(-c3cc(CO)c(O)c(CO)c3)c2)cc(CO)c1O
InChIInChI=1S/C30H30O9/c31-10-22-4-19(5-23(11-32)28(22)37)16-1-17(20-6-24(12-33)29(38)25(7-20)13-34)3-18(2-16)21-8-26(14-35)30(39)27(9-21)15-36/h1-9,31-39H,10-15H2
InChIKeyFAOVOHDBDJMTSY-UHFFFAOYSA-N
MW534.56 g/mol
LogP2.76
Rot. Bonds9

About 4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol

4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol (PubChem CID 22095439) has the molecular formula C30H30O9 and a molecular weight of 534.56 g/mol. Its IUPAC name is 4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol
PubChem CID22095439
Molecular FormulaC30H30O9
Molecular Weight534.56 g/mol
Exact Mass534.19
IUPAC Name4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol
SMILESOCc1cc(-c2cc(-c3cc(CO)c(O)c(CO)c3)cc(-c3cc(CO)c(O)c(CO)c3)c2)cc(CO)c1O
InChIInChI=1S/C30H30O9/c31-10-22-4-19(5-23(11-32)28(22)37)16-1-17(20-6-24(12-33)29(38)25(7-20)13-34)3-18(2-16)21-8-26(14-35)30(39)27(9-21)15-36/h1-9,31-39H,10-15H2
InChIKeyFAOVOHDBDJMTSY-UHFFFAOYSA-N
XLogP2.76
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 52.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

2-hydroxy-5-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]benzene-1,3-dicarbaldehyde
CID 122681073
2-[[2-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-4,6-bis(hydroxymethyl)phenol
CID 18671164
2,3,4,6-tetrakis(hydroxymethyl)phenol
CID 163585989
1,3,5,7-tetrakis(hydroxymethyl)naphthalene-2,6-diol
CID 70371735
5-(hydroxymethyl)-2,3-dimethylbenzene-1,4-diol
CID 87355604
4-(1,3-benzoxazol-2-yl)-2,6-bis(hydroxymethyl)phenol
CID 135784125
2,6-bis(hydroxymethyl)-4-(2-phenylethynyl)phenol
CID 15501063
1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea
CID 22095370
4-ethyl-2-(hydroxymethyl)-6-sulfanylphenol
CID 71319387
4,6-bis(hydroxymethyl)benzene-1,3-diol
CID 66920860
4-[2-[4-[4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-N-[4-[4-[4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-N-[4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]anilino]phenyl]phenyl]anilino]phenyl]ethyl]-2,6-bis(hydroxymethyl)phenol
CID 20809999
N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide
CID 22095489

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol?
The IUPAC name of 4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol (CID 22095439) is 4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol.
What is the SMILES notation for 4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol?
The canonical SMILES for 4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol is OCc1cc(-c2cc(-c3cc(CO)c(O)c(CO)c3)cc(-c3cc(CO)c(O)c(CO)c3)c2)cc(CO)c1O.
What is the InChIKey of 4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol?
The InChIKey is FAOVOHDBDJMTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O9/c31-10-22-4-19(5-23(11-32)28(22)37)16-1-17(20-6-24(12-33)29(38)25(7-20)13-34)3-18(2-16)21-8-26(14-35)30(39)27(9-21)15-36/h1-9,31-39H,10-15H2.
What are the key properties of 4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol?
4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol has a molecular weight of 534.56 g/mol, XLogP of 2.76, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol is sourced from PubChem (CID 22095439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).