4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol

C52H52O6 — CID 90703009

IUPAC4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol
SMILESCc1cc(C(c2ccc(O)c(C)c2)c2cc(C34CC5CC(C3)CC(c3ccc(O)c(C(c6ccc(O)c(C)c6)c6ccc(O)c(C)c6)c3)(C5)C4)ccc2O)ccc1O
InChIInChI=1S/C52H52O6/c1-29-17-35(5-11-43(29)53)49(36-6-12-44(54)30(2)18-36)41-22-39(9-15-47(41)57)51-24-33-21-34(25-51)27-52(26-33,28-51)40-10-16-48(58)42(23-40)50(37-7-13-45(55)31(3)19-37)38-8-14-46(56)32(4)20-38/h5-20,22-23,33-34,49-50,53-58H,21,24-28H2,1-4H3
InChIKeyMWIFYAMPCJZMEF-UHFFFAOYSA-N
MW772.98 g/mol
LogP11.30
Rot. Bonds8

About 4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol

4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol (PubChem CID 90703009) has the molecular formula C52H52O6 and a molecular weight of 772.98 g/mol. Its IUPAC name is 4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol.

Molecular Properties

Compound Name4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol
PubChem CID90703009
Molecular FormulaC52H52O6
Molecular Weight772.98 g/mol
Exact Mass772.38
IUPAC Name4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol
SMILESCc1cc(C(c2ccc(O)c(C)c2)c2cc(C34CC5CC(C3)CC(c3ccc(O)c(C(c6ccc(O)c(C)c6)c6ccc(O)c(C)c6)c3)(C5)C4)ccc2O)ccc1O
InChIInChI=1S/C52H52O6/c1-29-17-35(5-11-43(29)53)49(36-6-12-44(54)30(2)18-36)41-22-39(9-15-47(41)57)51-24-33-21-34(25-51)27-52(26-33,28-51)40-10-16-48(58)42(23-40)50(37-7-13-45(55)31(3)19-37)38-8-14-46(56)32(4)20-38/h5-20,22-23,33-34,49-50,53-58H,21,24-28H2,1-4H3
InChIKeyMWIFYAMPCJZMEF-UHFFFAOYSA-N
XLogP11.30
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.98
LogP ≤ 511.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]phenol
CID 69255568
2-[bis(4-hydroxyphenyl)methyl]-4-[3-[3-[bis(4-hydroxyphenyl)methyl]-4-hydroxy-5-propan-2-ylphenyl]-1-adamantyl]-6-propan-2-ylphenol
CID 69254949
1,3-bis[3-[bis(2,4,5-trimethylphenyl)methyl]-4,5-dimethylphenyl]adamantane
CID 58085549
2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol
CID 86179554
4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol
CID 118338412
2-[3-[4-[3-(2,5-dihydroxyphenyl)-1-adamantyl]-2,5-dihydroxyphenyl]-1-adamantyl]-5-methylbenzene-1,4-diol
CID 123317851
4-[bis(4-hydroxy-3-methylphenyl)methyl]-2,6-dimethylphenol
CID 118667410
4-[[4-[(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]-2-methylphenol
CID 68635784
(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
CID 1250843
4-(1-methoxyethyl)-2-methylphenol
CID 142839591
1,3-bis(3-bromophenyl)adamantane
CID 13449972
5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
CID 141391638

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol?
The IUPAC name of 4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol (CID 90703009) is 4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol.
What is the SMILES notation for 4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol?
The canonical SMILES for 4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol is Cc1cc(C(c2ccc(O)c(C)c2)c2cc(C34CC5CC(C3)CC(c3ccc(O)c(C(c6ccc(O)c(C)c6)c6ccc(O)c(C)c6)c3)(C5)C4)ccc2O)ccc1O.
What is the InChIKey of 4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol?
The InChIKey is MWIFYAMPCJZMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52O6/c1-29-17-35(5-11-43(29)53)49(36-6-12-44(54)30(2)18-36)41-22-39(9-15-47(41)57)51-24-33-21-34(25-51)27-52(26-33,28-51)40-10-16-48(58)42(23-40)50(37-7-13-45(55)31(3)19-37)38-8-14-46(56)32(4)20-38/h5-20,22-23,33-34,49-50,53-58H,21,24-28H2,1-4H3.
What are the key properties of 4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol?
4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol has a molecular weight of 772.98 g/mol, XLogP of 11.30, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-hydroxyphenyl]-1-adamantyl]-2-hydroxyphenyl]-(4-hydroxy-3-methylphenyl)methyl]-2-methylphenol is sourced from PubChem (CID 90703009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).