2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol

C44H48O7 — CID 23290610

IUPAC2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol
SMILESCCOc1cc(Cc2cc(Cc3cc(Cc4ccc(O)cc4)c(O)c(OCC)c3)c(O)c(C3CCCCC3)c2)cc(Cc2ccc(O)cc2)c1O
InChIInChI=1S/C44H48O7/c1-3-50-40-26-31(22-35(43(40)48)19-28-10-14-37(45)15-11-28)18-30-21-34(42(47)39(25-30)33-8-6-5-7-9-33)23-32-24-36(44(49)41(27-32)51-4-2)20-29-12-16-38(46)17-13-29/h10-17,21-22,24-27,33,45-49H,3-9,18-20,23H2,1-2H3
InChIKeyJGENTWKUUFYNBH-UHFFFAOYSA-N
MW688.86 g/mol
LogP9.42
Rot. Bonds13

About 2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol

2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol (PubChem CID 23290610) has the molecular formula C44H48O7 and a molecular weight of 688.86 g/mol. Its IUPAC name is 2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol.

Molecular Properties

Compound Name2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol
PubChem CID23290610
Molecular FormulaC44H48O7
Molecular Weight688.86 g/mol
Exact Mass688.34
IUPAC Name2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol
SMILESCCOc1cc(Cc2cc(Cc3cc(Cc4ccc(O)cc4)c(O)c(OCC)c3)c(O)c(C3CCCCC3)c2)cc(Cc2ccc(O)cc2)c1O
InChIInChI=1S/C44H48O7/c1-3-50-40-26-31(22-35(43(40)48)19-28-10-14-37(45)15-11-28)18-30-21-34(42(47)39(25-30)33-8-6-5-7-9-33)23-32-24-36(44(49)41(27-32)51-4-2)20-29-12-16-38(46)17-13-29/h10-17,21-22,24-27,33,45-49H,3-9,18-20,23H2,1-2H3
InChIKeyJGENTWKUUFYNBH-UHFFFAOYSA-N
XLogP9.42
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 59.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol?
The IUPAC name of 2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol (CID 23290610) is 2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol.
What is the SMILES notation for 2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol?
The canonical SMILES for 2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol is CCOc1cc(Cc2cc(Cc3cc(Cc4ccc(O)cc4)c(O)c(OCC)c3)c(O)c(C3CCCCC3)c2)cc(Cc2ccc(O)cc2)c1O.
What is the InChIKey of 2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol?
The InChIKey is JGENTWKUUFYNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48O7/c1-3-50-40-26-31(22-35(43(40)48)19-28-10-14-37(45)15-11-28)18-30-21-34(42(47)39(25-30)33-8-6-5-7-9-33)23-32-24-36(44(49)41(27-32)51-4-2)20-29-12-16-38(46)17-13-29/h10-17,21-22,24-27,33,45-49H,3-9,18-20,23H2,1-2H3.
What are the key properties of 2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol?
2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol has a molecular weight of 688.86 g/mol, XLogP of 9.42, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4,6-bis[[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]methyl]phenol is sourced from PubChem (CID 23290610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).