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

C30H50O2S — CID 139745047

IUPAC6,6-ditert-butyl-4-(3,3-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-2-methylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC(SC2=CC(C(C)(C)C)(C(C)(C)C)C(O)C(C)=C2)=CC(C(C)(C)C)(C(C)(C)C)C1O
InChIInChI=1S/C30H50O2S/c1-19-15-21(17-29(23(19)31,25(3,4)5)26(6,7)8)33-22-16-20(2)24(32)30(18-22,27(9,10)11)28(12,13)14/h15-18,23-24,31-32H,1-14H3
InChIKeyMDEOIIGAHWWKFK-UHFFFAOYSA-N
MW474.80 g/mol
LogP8.29
Rot. Bonds2

About 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

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 (PubChem CID 139745047) has the molecular formula C30H50O2S and a molecular weight of 474.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,6-ditert-butyl-4-(3,3-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-2-methylcyclohexa-2,4-dien-1-ol
PubChem CID139745047
Molecular FormulaC30H50O2S
Molecular Weight474.80 g/mol
Exact Mass474.35
IUPAC Name6,6-ditert-butyl-4-(3,3-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-2-methylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC(SC2=CC(C(C)(C)C)(C(C)(C)C)C(O)C(C)=C2)=CC(C(C)(C)C)(C(C)(C)C)C1O
InChIInChI=1S/C30H50O2S/c1-19-15-21(17-29(23(19)31,25(3,4)5)26(6,7)8)33-22-16-20(2)24(32)30(18-22,27(9,10)11)28(12,13)14/h15-18,23-24,31-32H,1-14H3
InChIKeyMDEOIIGAHWWKFK-UHFFFAOYSA-N
XLogP8.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.80
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

2,4,6-Trimethyl-6-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
CID 17770011
2-Tert-butyl-4-[(5-tert-butyl-4-hydroxy-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]-6-methylidenecyclohexa-2,4-dien-1-ol
CID 19940313
6-(6-Hydroxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)sulfanyl-2,6-dimethylcyclohexa-2,4-dien-1-ol
CID 20434184
4,6-Ditert-butyl-6-(1,3-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-ol
CID 20509510
4-[[4-Hydroxy-3-methyl-3-(2-methylbutan-2-yl)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-6-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-ol
CID 22223390
2-Tert-butyl-4-(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)sulfanyl-1-methylcyclohexa-2,4-dien-1-ol
CID 67007701
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-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol
CID 67851823
6,6-Ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol
CID 67894095
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
2-Tert-butyl-1-(2-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfanyl-4-methylcyclohexa-2,4-dien-1-ol
CID 69169095

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(SC2=CC(C(C)(C)C)(C(C)(C)C)C(O)C(C)=C2)=CC(C(C)(C)C)(C(C)(C)C)C1O.
What is the InChIKey of 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?
The InChIKey is MDEOIIGAHWWKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2S/c1-19-15-21(17-29(23(19)31,25(3,4)5)26(6,7)8)33-22-16-20(2)24(32)30(18-22,27(9,10)11)28(12,13)14/h15-18,23-24,31-32H,1-14H3.
What are the key properties of 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?
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 has a molecular weight of 474.80 g/mol, XLogP of 8.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139745047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).