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

C30H50O2S — CID 140997891

IUPAC6-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
SMILESCCCCC1(C)C=C(SC2=CC(C)(CCCC)C(O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1O
InChIInChI=1S/C30H50O2S/c1-11-13-15-29(9)19-21(17-23(25(29)31)27(3,4)5)33-22-18-24(28(6,7)8)26(32)30(10,20-22)16-14-12-2/h17-20,25-26,31-32H,11-16H2,1-10H3
InChIKeyLAWAVJIGZUBSHS-UHFFFAOYSA-N
MW474.80 g/mol
LogP8.57
Rot. Bonds8

About 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

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 (PubChem CID 140997891) has the molecular formula C30H50O2S and a molecular weight of 474.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID140997891
Molecular FormulaC30H50O2S
Molecular Weight474.80 g/mol
Exact Mass474.35
IUPAC Name6-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
SMILESCCCCC1(C)C=C(SC2=CC(C)(CCCC)C(O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1O
InChIInChI=1S/C30H50O2S/c1-11-13-15-29(9)19-21(17-23(25(29)31)27(3,4)5)33-22-18-24(28(6,7)8)26(32)30(10,20-22)16-14-12-2/h17-20,25-26,31-32H,11-16H2,1-10H3
InChIKeyLAWAVJIGZUBSHS-UHFFFAOYSA-N
XLogP8.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.80
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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Xanthophyll
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Isocryptoxanthin
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Isozeaxanthin
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Lutein B/Calthaxanthin/3'-Epilutein
CID 10210008
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
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(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol
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Lutein D
CID 16061196
Loroxanthin
CID 16061271
9-cis-Lutein
CID 131801655
9'-cis-Lutein
CID 131801656
(3R,3'R,6S)-4,5-Didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol
CID 448437

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1(C)C=C(SC2=CC(C)(CCCC)C(O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1O.
What is the InChIKey of 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?
The InChIKey is LAWAVJIGZUBSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2S/c1-11-13-15-29(9)19-21(17-23(25(29)31)27(3,4)5)33-22-18-24(28(6,7)8)26(32)30(10,20-22)16-14-12-2/h17-20,25-26,31-32H,11-16H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 474.80 g/mol, XLogP of 8.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140997891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).