6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol

C26H46O2S — CID 139938456

IUPAC6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol
SMILESCC1=CC(C)(SC2(C)C=C(C)C(O)C(C)(C(C)(C)C)C2)CC(C)(C(C)(C)C)C1O
InChIInChI=1S/C26H46O2S/c1-17-13-23(9,15-25(11,19(17)27)21(3,4)5)29-24(10)14-18(2)20(28)26(12,16-24)22(6,7)8/h13-14,19-20,27-28H,15-16H2,1-12H3
InChIKeyNJIRGWUQCJFOJA-UHFFFAOYSA-N
MW422.72 g/mol
LogP6.76
Rot. Bonds2

About 6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol

6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol (PubChem CID 139938456) has the molecular formula C26H46O2S and a molecular weight of 422.72 g/mol. Its IUPAC name is 6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol
PubChem CID139938456
Molecular FormulaC26H46O2S
Molecular Weight422.72 g/mol
Exact Mass422.32
IUPAC Name6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol
SMILESCC1=CC(C)(SC2(C)C=C(C)C(O)C(C)(C(C)(C)C)C2)CC(C)(C(C)(C)C)C1O
InChIInChI=1S/C26H46O2S/c1-17-13-23(9,15-25(11,19(17)27)21(3,4)5)29-24(10)14-18(2)20(28)26(12,16-24)22(6,7)8/h13-14,19-20,27-28H,15-16H2,1-12H3
InChIKeyNJIRGWUQCJFOJA-UHFFFAOYSA-N
XLogP6.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.72
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol with MolForge

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Related Compounds

2-Tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol
CID 19598157
2-Tert-butyl-6-(5-tert-butyl-6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-6-methylcyclohexa-2,4-dien-1-ol
CID 67195585
1,5-Ditert-butyl-3-(3,5-ditert-butyl-3-hydroxycyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol
CID 67591081
6-Tert-butyl-6-(1-tert-butyl-6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-3-methylcyclohexa-2,4-dien-1-ol
CID 69049774
6-Tert-butyl-6-(1-tert-butyl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol
CID 70017228
4,6-Ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol
CID 70292638
2,6-Ditert-butyl-6-(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-ol
CID 70488311
6,6-Ditert-butyl-4-(3,3-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-2-methylcyclohexa-2,4-dien-1-ol
CID 139745047
6-Tert-butyl-4-(5-tert-butyl-4-hydroxy-1,2,5-trimethylcyclohex-2-en-1-yl)sulfanyl-3,4,6-trimethylcyclohex-2-en-1-ol
CID 139938457
6-Butyl-2-tert-butyl-4-(3-butyl-5-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)sulfanyl-6-methylcyclohexa-2,4-dien-1-ol
CID 140997891
4-Tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)cyclohex-2-en-1-ol
CID 144429730
Dibutyl-[(3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl]sulfanium
CID 145778214

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol (CID 139938456) is 6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol is CC1=CC(C)(SC2(C)C=C(C)C(O)C(C)(C(C)(C)C)C2)CC(C)(C(C)(C)C)C1O.
What is the InChIKey of 6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol?
The InChIKey is NJIRGWUQCJFOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2S/c1-17-13-23(9,15-25(11,19(17)27)21(3,4)5)29-24(10)14-18(2)20(28)26(12,16-24)22(6,7)8/h13-14,19-20,27-28H,15-16H2,1-12H3.
What are the key properties of 6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol?
6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol has a molecular weight of 422.72 g/mol, XLogP of 6.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(5-tert-butyl-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl)sulfanyl-2,4,6-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 139938456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).