2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol

C20H28O2S — CID 143962524

IUPAC2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol
SMILESC=c1c(O)c(C/C=C(\C)CC/C=C(\C)CO)c(C)c(SC)c1=C
InChIInChI=1S/C20H28O2S/c1-13(8-7-9-14(2)12-21)10-11-18-17(5)20(23-6)16(4)15(3)19(18)22/h9-10,21-22H,3-4,7-8,11-12H2,1-2,5-6H3/b13-10+,14-9+
InChIKeyXULWLOSMFDJRGP-JUCMHCFKSA-N
MW332.51 g/mol
LogP3.45
Rot. Bonds7

About 2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol

2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol (PubChem CID 143962524) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is 2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol
PubChem CID143962524
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Name2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol
SMILESC=c1c(O)c(C/C=C(\C)CC/C=C(\C)CO)c(C)c(SC)c1=C
InChIInChI=1S/C20H28O2S/c1-13(8-7-9-14(2)12-21)10-11-18-17(5)20(23-6)16(4)15(3)19(18)22/h9-10,21-22H,3-4,7-8,11-12H2,1-2,5-6H3/b13-10+,14-9+
InChIKeyXULWLOSMFDJRGP-JUCMHCFKSA-N
XLogP3.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-1,2-Dihydroxy-3-methyl-6-methylthiocyclohexa-3,5-diene
CID 11182901
(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 10702344
5,6-Dimethyl-4,6-bis(methylsulfanyl)cyclohexa-2,4-dien-1-ol
CID 70483330
5,10,13,14-Tetramethyl-2,7,8-trithiatricyclo[7.2.2.23,6]pentadeca-4,6(14),9(13),10-tetraene-1,3-diol
CID 88179956
2-Methoxy-4-(1-methylsulfanylethyl)cyclohexa-2,4-dien-1-ol
CID 91006915
6-(4-Hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol
CID 138723781
(1S,2R)-3-[(trimethyl-lambda4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol
CID 142838400
Ethane;(4-methylsulfanylcyclohexa-1,3-dien-1-yl)methanol
CID 143175775
5-Methyl-1-methylsulfanylcyclohexa-2,4-dien-1-ol
CID 173277274
(1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 10987274
(1R,2R)-3-methyl-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11480721
(6E)-2-methyl-4-methylidene-3-methylsulfanyldeca-2,6-dien-5-ol
CID 14709892

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol (CID 143962524) is 2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol is C=c1c(O)c(C/C=C(\C)CC/C=C(\C)CO)c(C)c(SC)c1=C.
What is the InChIKey of 2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol?
The InChIKey is XULWLOSMFDJRGP-JUCMHCFKSA-N. The full InChI is InChI=1S/C20H28O2S/c1-13(8-7-9-14(2)12-21)10-11-18-17(5)20(23-6)16(4)15(3)19(18)22/h9-10,21-22H,3-4,7-8,11-12H2,1-2,5-6H3/b13-10+,14-9+.
What are the key properties of 2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol?
2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol has a molecular weight of 332.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-3-methyl-5,6-dimethylidene-4-methylsulfanylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 143962524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).