3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol

C36H34O6 — CID 87579595

IUPAC3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol
SMILESCOc1cc(O)c(Cc2ccc(O)cc2)c(CCc2cc(O)cc(Cc3ccc(O)cc3)c2)c1Cc1ccc(O)cc1
InChIInChI=1S/C36H34O6/c1-42-36-22-35(41)33(20-24-4-11-29(38)12-5-24)32(34(36)21-25-6-13-30(39)14-7-25)15-8-26-17-27(19-31(40)18-26)16-23-2-9-28(37)10-3-23/h2-7,9-14,17-19,22,37-41H,8,15-16,20-21H2,1H3
InChIKeyGHCPQTZTSCKOLR-UHFFFAOYSA-N
MW562.66 g/mol
LogP6.78
Rot. Bonds10

About 3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol

3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol (PubChem CID 87579595) has the molecular formula C36H34O6 and a molecular weight of 562.66 g/mol. Its IUPAC name is 3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol.

Molecular Properties

Compound Name3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol
PubChem CID87579595
Molecular FormulaC36H34O6
Molecular Weight562.66 g/mol
Exact Mass562.24
IUPAC Name3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol
SMILESCOc1cc(O)c(Cc2ccc(O)cc2)c(CCc2cc(O)cc(Cc3ccc(O)cc3)c2)c1Cc1ccc(O)cc1
InChIInChI=1S/C36H34O6/c1-42-36-22-35(41)33(20-24-4-11-29(38)12-5-24)32(34(36)21-25-6-13-30(39)14-7-25)15-8-26-17-27(19-31(40)18-26)16-23-2-9-28(37)10-3-23/h2-7,9-14,17-19,22,37-41H,8,15-16,20-21H2,1H3
InChIKeyGHCPQTZTSCKOLR-UHFFFAOYSA-N
XLogP6.78
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 56.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol?
The IUPAC name of 3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol (CID 87579595) is 3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol.
What is the SMILES notation for 3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol?
The canonical SMILES for 3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol is COc1cc(O)c(Cc2ccc(O)cc2)c(CCc2cc(O)cc(Cc3ccc(O)cc3)c2)c1Cc1ccc(O)cc1.
What is the InChIKey of 3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol?
The InChIKey is GHCPQTZTSCKOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O6/c1-42-36-22-35(41)33(20-24-4-11-29(38)12-5-24)32(34(36)21-25-6-13-30(39)14-7-25)15-8-26-17-27(19-31(40)18-26)16-23-2-9-28(37)10-3-23/h2-7,9-14,17-19,22,37-41H,8,15-16,20-21H2,1H3.
What are the key properties of 3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol?
3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol has a molecular weight of 562.66 g/mol, XLogP of 6.78, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol is sourced from PubChem (CID 87579595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).