4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol

C58H68O8 — CID 157123763

IUPAC4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol
SMILESCc1cc(C(c2ccc(O)c(O)c2)c2cc(C)c(O)c(C)c2C)c(C)c(C)c1O.Cc1cc(O)c(C2CCCCC2)cc1C(c1ccc(O)c(O)c1)c1cc(C2CCCCC2)c(O)cc1C
InChIInChI=1S/C33H40O4.C25H28O4/c1-20-15-30(35)27(22-9-5-3-6-10-22)18-25(20)33(24-13-14-29(34)32(37)17-24)26-19-28(31(36)16-21(26)2)23-11-7-4-8-12-23;1-12-9-19(14(3)16(5)24(12)28)23(18-7-8-21(26)22(27)11-18)20-10-13(2)25(29)17(6)15(20)4/h13-19,22-23,33-37H,3-12H2,1-2H3;7-11,23,26-29H,1-6H3
InChIKeyAIGXHFZJXMEAIN-UHFFFAOYSA-N
MW893.17 g/mol
LogP13.94
Rot. Bonds8

About 4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol

4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol (PubChem CID 157123763) has the molecular formula C58H68O8 and a molecular weight of 893.17 g/mol. Its IUPAC name is 4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol
PubChem CID157123763
Molecular FormulaC58H68O8
Molecular Weight893.17 g/mol
Exact Mass892.49
IUPAC Name4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol
SMILESCc1cc(C(c2ccc(O)c(O)c2)c2cc(C)c(O)c(C)c2C)c(C)c(C)c1O.Cc1cc(O)c(C2CCCCC2)cc1C(c1ccc(O)c(O)c1)c1cc(C2CCCCC2)c(O)cc1C
InChIInChI=1S/C33H40O4.C25H28O4/c1-20-15-30(35)27(22-9-5-3-6-10-22)18-25(20)33(24-13-14-29(34)32(37)17-24)26-19-28(31(36)16-21(26)2)23-11-7-4-8-12-23;1-12-9-19(14(3)16(5)24(12)28)23(18-7-8-21(26)22(27)11-18)20-10-13(2)25(29)17(6)15(20)4/h13-19,22-23,33-37H,3-12H2,1-2H3;7-11,23,26-29H,1-6H3
InChIKeyAIGXHFZJXMEAIN-UHFFFAOYSA-N
XLogP13.94
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.17
LogP ≤ 513.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-4-[(5-cyclohexyl-4-hydroxy-2-methylphenyl)-(4-ethoxyphenyl)methyl]-5-methylphenol
CID 139696623
2-cyclohexyl-4-[(5-cyclohexyl-4-hydroxy-2-methylphenyl)-(2-ethoxyphenyl)methyl]-5-methylphenol
CID 139696622
2-cycloheptyl-5-methylbenzene-1,4-diol
CID 59639034
2-cyclohexyl-5-methyl-4-(1-phenylpropan-2-yl)phenol
CID 67723850
4-[[4-(1-cyclohexyloxyethoxy)-2,3,5-trimethylphenyl]-[7-[[4-(1-cyclohexyloxyethoxy)-2,3,5-trimethylphenyl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,3,6-trimethylphenol
CID 89349013
3-(aminomethyl)-4-cyclohexyl-2,6-dimethylphenol
CID 154316033
2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol
CID 145179128
4-[[3-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]-5-[[4-(1-cyclohexyloxyethoxy)-2,3,5-trimethylphenyl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]phenyl]-(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenol
CID 58332436
sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate
CID 175708072
4,6-dicyclohexylbenzene-1,3-diol
CID 3020817
4-butan-2-yl-2-cyclohexylphenol
CID 21489929
3,4-bis(5-cyclohexyl-2-hydroxy-4-methylphenyl)benzene-1,2-diol;ethane
CID 175325122

Frequently Asked Questions

What is the IUPAC name of 4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol?
The IUPAC name of 4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol (CID 157123763) is 4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol is Cc1cc(C(c2ccc(O)c(O)c2)c2cc(C)c(O)c(C)c2C)c(C)c(C)c1O.Cc1cc(O)c(C2CCCCC2)cc1C(c1ccc(O)c(O)c1)c1cc(C2CCCCC2)c(O)cc1C.
What is the InChIKey of 4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol?
The InChIKey is AIGXHFZJXMEAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O4.C25H28O4/c1-20-15-30(35)27(22-9-5-3-6-10-22)18-25(20)33(24-13-14-29(34)32(37)17-24)26-19-28(31(36)16-21(26)2)23-11-7-4-8-12-23;1-12-9-19(14(3)16(5)24(12)28)23(18-7-8-21(26)22(27)11-18)20-10-13(2)25(29)17(6)15(20)4/h13-19,22-23,33-37H,3-12H2,1-2H3;7-11,23,26-29H,1-6H3.
What are the key properties of 4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol?
4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol has a molecular weight of 893.17 g/mol, XLogP of 13.94, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol is sourced from PubChem (CID 157123763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).