2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol

C49H54O5 — CID 168968677

IUPAC2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol
SMILESC=CC/C=C\C/C=C\CCCCCCCc1ccc(Cc2ccc(O)c(Cc3cccc(Cc4cccc(Cc5ccc(O)cc5)c4O)c3O)c2)c(O)c1
InChIInChI=1S/C49H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-36-22-26-39(47(52)33-36)31-38-25-29-46(51)44(32-38)35-43-21-16-20-42(49(43)54)34-41-19-15-18-40(48(41)53)30-37-23-27-45(50)28-24-37/h2,4-5,7-8,15-16,18-29,32-33,50-54H,1,3,6,9-14,17,30-31,34-35H2/b5-4-,8-7-
InChIKeyJKEFYQJEDLRACV-UTOQUPLUSA-N
MW722.97 g/mol
LogP11.54
Rot. Bonds20

About 2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol

2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol (PubChem CID 168968677) has the molecular formula C49H54O5 and a molecular weight of 722.97 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol
PubChem CID168968677
Molecular FormulaC49H54O5
Molecular Weight722.97 g/mol
Exact Mass722.40
IUPAC Name2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol
SMILESC=CC/C=C\C/C=C\CCCCCCCc1ccc(Cc2ccc(O)c(Cc3cccc(Cc4cccc(Cc5ccc(O)cc5)c4O)c3O)c2)c(O)c1
InChIInChI=1S/C49H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-36-22-26-39(47(52)33-36)31-38-25-29-46(51)44(32-38)35-43-21-16-20-42(49(43)54)34-41-19-15-18-40(48(41)53)30-37-23-27-45(50)28-24-37/h2,4-5,7-8,15-16,18-29,32-33,50-54H,1,3,6,9-14,17,30-31,34-35H2/b5-4-,8-7-
InChIKeyJKEFYQJEDLRACV-UTOQUPLUSA-N
XLogP11.54
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.97
LogP ≤ 511.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol (CID 168968677) is 2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol is C=CC/C=C\C/C=C\CCCCCCCc1ccc(Cc2ccc(O)c(Cc3cccc(Cc4cccc(Cc5ccc(O)cc5)c4O)c3O)c2)c(O)c1.
What is the InChIKey of 2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol?
The InChIKey is JKEFYQJEDLRACV-UTOQUPLUSA-N. The full InChI is InChI=1S/C49H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-36-22-26-39(47(52)33-36)31-38-25-29-46(51)44(32-38)35-43-21-16-20-42(49(43)54)34-41-19-15-18-40(48(41)53)30-37-23-27-45(50)28-24-37/h2,4-5,7-8,15-16,18-29,32-33,50-54H,1,3,6,9-14,17,30-31,34-35H2/b5-4-,8-7-.
What are the key properties of 2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol?
2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol has a molecular weight of 722.97 g/mol, XLogP of 11.54, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 168968677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).