4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol

C44H42O6 — CID 170226619

IUPAC4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol
SMILESCC(C)(c1cc(CC2=CC=C(O)C=CC2)c(O)c(Cc2ccc(O)cc2)c1)c1cc(Cc2ccc(O)cc2)c(O)c(Cc2ccc(O)cc2)c1
InChIInChI=1S/C44H42O6/c1-44(2,37-26-34(22-30-9-16-40(47)17-10-30)43(50)35(27-37)23-31-11-18-41(48)19-12-31)36-24-32(20-28-4-3-5-38(45)13-6-28)42(49)33(25-36)21-29-7-14-39(46)15-8-29/h3,5-19,24-27,45-50H,4,20-23H2,1-2H3
InChIKeyGNKFREIAELMLBT-UHFFFAOYSA-N
MW666.81 g/mol
LogP9.18
Rot. Bonds10

About 4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol

4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol (PubChem CID 170226619) has the molecular formula C44H42O6 and a molecular weight of 666.81 g/mol. Its IUPAC name is 4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol.

Molecular Properties

Compound Name4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol
PubChem CID170226619
Molecular FormulaC44H42O6
Molecular Weight666.81 g/mol
Exact Mass666.30
IUPAC Name4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol
SMILESCC(C)(c1cc(CC2=CC=C(O)C=CC2)c(O)c(Cc2ccc(O)cc2)c1)c1cc(Cc2ccc(O)cc2)c(O)c(Cc2ccc(O)cc2)c1
InChIInChI=1S/C44H42O6/c1-44(2,37-26-34(22-30-9-16-40(47)17-10-30)43(50)35(27-37)23-31-11-18-41(48)19-12-31)36-24-32(20-28-4-3-5-38(45)13-6-28)42(49)33(25-36)21-29-7-14-39(46)15-8-29/h3,5-19,24-27,45-50H,4,20-23H2,1-2H3
InChIKeyGNKFREIAELMLBT-UHFFFAOYSA-N
XLogP9.18
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 59.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol with MolForge

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Related Compounds

4-[2-[4-[1-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]-1-[3-[(4-hydroxyphenyl)methyl]-5-[(4-methylphenyl)methyl]phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis[(4-hydroxyphenyl)methyl]phenol
CID 143901395
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333
2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]phenol;4-[(4-hydroxyphenyl)methyl]phenol
CID 67724920
4-[[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol
CID 139730206
4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-[4-[1-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethenyl]-5-[(4-hydroxyphenyl)methyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl]ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]phenol
CID 130393237
4-[2-(2,4-dibenzylphenyl)propan-2-yl]phenol
CID 142758885
4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-2-[4-[2-[4-hydroxy-3,5-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]propan-2-yl]phenyl]ethyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]methyl]-2,6-dimethylphenol
CID 172738115
4-[2-(3,5-dimethylphenyl)propan-2-yl]phenol
CID 174786384
2-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(1-hydroxynaphthalen-2-yl)methyl]phenyl]propan-2-yl]-3-[(1-hydroxynaphthalen-2-yl)methyl]phenyl]methyl]naphthalen-1-ol
CID 129291813
2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,3,8-triol
CID 129291858
2,6-bis[(4-hydroxyphenyl)methyl]-3,4-dimethylphenol
CID 22925950
3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one
CID 58640870

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol?
The IUPAC name of 4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol (CID 170226619) is 4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol.
What is the SMILES notation for 4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol?
The canonical SMILES for 4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol is CC(C)(c1cc(CC2=CC=C(O)C=CC2)c(O)c(Cc2ccc(O)cc2)c1)c1cc(Cc2ccc(O)cc2)c(O)c(Cc2ccc(O)cc2)c1.
What is the InChIKey of 4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol?
The InChIKey is GNKFREIAELMLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O6/c1-44(2,37-26-34(22-30-9-16-40(47)17-10-30)43(50)35(27-37)23-31-11-18-41(48)19-12-31)36-24-32(20-28-4-3-5-38(45)13-6-28)42(49)33(25-36)21-29-7-14-39(46)15-8-29/h3,5-19,24-27,45-50H,4,20-23H2,1-2H3.
What are the key properties of 4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol?
4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol has a molecular weight of 666.81 g/mol, XLogP of 9.18, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol is sourced from PubChem (CID 170226619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).