[5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol

C32H34O9 — CID 69108103

IUPAC[5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol
SMILESCC(C)(c1ccc(C(C)(c2ccc(O)c(C(O)O)c2)c2ccc(O)c(C(O)O)c2)cc1)c1ccc(O)c(C(O)O)c1
InChIInChI=1S/C32H34O9/c1-31(2,19-8-11-25(33)22(14-19)28(36)37)17-4-6-18(7-5-17)32(3,20-9-12-26(34)23(15-20)29(38)39)21-10-13-27(35)24(16-21)30(40)41/h4-16,28-30,33-41H,1-3H3
InChIKeySDNXFIOUMDIBGB-UHFFFAOYSA-N
MW562.62 g/mol
LogP3.43
Rot. Bonds8

About [5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol

[5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol (PubChem CID 69108103) has the molecular formula C32H34O9 and a molecular weight of 562.62 g/mol. Its IUPAC name is [5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol.

Molecular Properties

Compound Name[5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol
PubChem CID69108103
Molecular FormulaC32H34O9
Molecular Weight562.62 g/mol
Exact Mass562.22
IUPAC Name[5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol
SMILESCC(C)(c1ccc(C(C)(c2ccc(O)c(C(O)O)c2)c2ccc(O)c(C(O)O)c2)cc1)c1ccc(O)c(C(O)O)c1
InChIInChI=1S/C32H34O9/c1-31(2,19-8-11-25(33)22(14-19)28(36)37)17-4-6-18(7-5-17)32(3,20-9-12-26(34)23(15-20)29(38)39)21-10-13-27(35)24(16-21)30(40)41/h4-16,28-30,33-41H,1-3H3
InChIKeySDNXFIOUMDIBGB-UHFFFAOYSA-N
XLogP3.43
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 53.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-hydroxyphenyl)propan-2-yl]-2-propan-2-ylphenol
CID 18943218
4-[1-(4-hydroxy-3-methylphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol
CID 22392546
4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]-2-propan-2-ylphenol;propane
CID 160951068
4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-fluorophenol
CID 90348566
4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol
CID 634278
4-[2-(4-hydroxyphenyl)propan-2-yl]-2-(1-phenylethyl)phenol
CID 71400293
4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;ethane
CID 91392325
4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde
CID 153433858
4-[2-(4-methylphenyl)propan-2-yl]benzene-1,2-diol
CID 125479229
4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CID 130296994
4-tert-butyl-2-[(5-tert-butyl-2-hydroxyphenyl)-phosphanylmethyl]phenol
CID 23082212
4-[2-(4-hydroxyphenyl)propan-2-yl]-2-methylphenol
CID 14389009

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol?
The IUPAC name of [5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol (CID 69108103) is [5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol.
What is the SMILES notation for [5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol?
The canonical SMILES for [5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol is CC(C)(c1ccc(C(C)(c2ccc(O)c(C(O)O)c2)c2ccc(O)c(C(O)O)c2)cc1)c1ccc(O)c(C(O)O)c1.
What is the InChIKey of [5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol?
The InChIKey is SDNXFIOUMDIBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O9/c1-31(2,19-8-11-25(33)22(14-19)28(36)37)17-4-6-18(7-5-17)32(3,20-9-12-26(34)23(15-20)29(38)39)21-10-13-27(35)24(16-21)30(40)41/h4-16,28-30,33-41H,1-3H3.
What are the key properties of [5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol?
[5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol has a molecular weight of 562.62 g/mol, XLogP of 3.43, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol is sourced from PubChem (CID 69108103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).