4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol

C52H86O2S — CID 21488253

IUPAC4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol
SMILESCCCCCC(C)(C)c1cc(C2CCC3SC2CCC3c2cc(C(C)(C)CCCCC)c(O)c(C(C)(C)CCCCC)c2)cc(C(C)(C)CCCCC)c1O
InChIInChI=1S/C52H86O2S/c1-13-17-21-29-49(5,6)41-33-37(34-42(47(41)53)50(7,8)30-22-18-14-2)39-25-27-46-40(26-28-45(39)55-46)38-35-43(51(9,10)31-23-19-15-3)48(54)44(36-38)52(11,12)32-24-20-16-4/h33-36,39-40,45-46,53-54H,13-32H2,1-12H3
InChIKeyONMIIOVNZOZHIB-UHFFFAOYSA-N
MW775.32 g/mol
LogP16.45
Rot. Bonds22

About 4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol

4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol (PubChem CID 21488253) has the molecular formula C52H86O2S and a molecular weight of 775.32 g/mol. Its IUPAC name is 4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol.

Molecular Properties

Compound Name4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol
PubChem CID21488253
Molecular FormulaC52H86O2S
Molecular Weight775.32 g/mol
Exact Mass774.63
IUPAC Name4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol
SMILESCCCCCC(C)(C)c1cc(C2CCC3SC2CCC3c2cc(C(C)(C)CCCCC)c(O)c(C(C)(C)CCCCC)c2)cc(C(C)(C)CCCCC)c1O
InChIInChI=1S/C52H86O2S/c1-13-17-21-29-49(5,6)41-33-37(34-42(47(41)53)50(7,8)30-22-18-14-2)39-25-27-46-40(26-28-45(39)55-46)38-35-43(51(9,10)31-23-19-15-3)48(54)44(36-38)52(11,12)32-24-20-16-4/h33-36,39-40,45-46,53-54H,13-32H2,1-12H3
InChIKeyONMIIOVNZOZHIB-UHFFFAOYSA-N
XLogP16.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.32
LogP ≤ 516.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol with MolForge

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Related Compounds

5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid
CID 19832858
3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359
2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 139806116
2-[[2-hydroxy-5-methyl-3-(2-methyloctan-2-yl)phenyl]methyl]-4-methyl-6-(2-methyloctan-2-yl)phenol
CID 22325373
5-(cyclohexylmethyl)-2-(2-methylheptan-2-yl)phenol
CID 54513004
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
CID 22345991
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
(2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid
CID 87556226
5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
CID 100978630

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol?
The IUPAC name of 4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol (CID 21488253) is 4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol.
What is the SMILES notation for 4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol?
The canonical SMILES for 4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol is CCCCCC(C)(C)c1cc(C2CCC3SC2CCC3c2cc(C(C)(C)CCCCC)c(O)c(C(C)(C)CCCCC)c2)cc(C(C)(C)CCCCC)c1O.
What is the InChIKey of 4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol?
The InChIKey is ONMIIOVNZOZHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H86O2S/c1-13-17-21-29-49(5,6)41-33-37(34-42(47(41)53)50(7,8)30-22-18-14-2)39-25-27-46-40(26-28-45(39)55-46)38-35-43(51(9,10)31-23-19-15-3)48(54)44(36-38)52(11,12)32-24-20-16-4/h33-36,39-40,45-46,53-54H,13-32H2,1-12H3.
What are the key properties of 4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol?
4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol has a molecular weight of 775.32 g/mol, XLogP of 16.45, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-2-yl]-2,6-bis(2-methylheptan-2-yl)phenol is sourced from PubChem (CID 21488253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).