(3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol

C22H26O2SSe — CID 134841048

IUPAC(3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol
SMILESCC(C)(O)/C(=C/C=C(\[Se]c1ccccc1)C(C)(C)O)Sc1ccccc1
InChIInChI=1S/C22H26O2SSe/c1-21(2,23)19(25-17-11-7-5-8-12-17)15-16-20(22(3,4)24)26-18-13-9-6-10-14-18/h5-16,23-24H,1-4H3/b19-15-,20-16-
InChIKeyBPAJTIXOXPZWHS-IKBKFCNISA-N
MW433.48 g/mol
LogP4.12
Rot. Bonds7

About (3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol

(3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol (PubChem CID 134841048) has the molecular formula C22H26O2SSe and a molecular weight of 433.48 g/mol. Its IUPAC name is (3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol.

Molecular Properties

Compound Name(3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol
PubChem CID134841048
Molecular FormulaC22H26O2SSe
Molecular Weight433.48 g/mol
Exact Mass434.08
IUPAC Name(3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol
SMILESCC(C)(O)/C(=C/C=C(\[Se]c1ccccc1)C(C)(C)O)Sc1ccccc1
InChIInChI=1S/C22H26O2SSe/c1-21(2,23)19(25-17-11-7-5-8-12-17)15-16-20(22(3,4)24)26-18-13-9-6-10-14-18/h5-16,23-24H,1-4H3/b19-15-,20-16-
InChIKeyBPAJTIXOXPZWHS-IKBKFCNISA-N
XLogP4.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol with MolForge

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Related Compounds

2-Methyl-3-(phenylthio)-3,4-pentadien-2-ol
CID 373327
2,7-Dimethyl-3-(phenylsulfanyl)-3-octen-5-yne-2,7-diol
CID 1727745
(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol
CID 6010473
(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol
CID 11162461
1-Fluoro-2-methyl-4-[methyl(diphenyl)-lambda4-sulfanyl]but-3-yn-2-ol
CID 129107045
2-Methyl-1-phenylsulfanylbut-3-en-2-ol
CID 12697567
(Z)-3-phenylselanyl-2-phenylsulfanylprop-2-en-1-ol
CID 57407514
(Z)-2-methyl-4-phenylselanyl-3-phenylsulfanylbut-3-en-2-ol
CID 132507899
2-Methyl-3-(phenylsulfanyl)but-3-en-2-ol
CID 12923800
2,5-Dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol
CID 13171781
4-Cyclohexylidene-2-methyl-3-phenylsulfanylbut-3-en-2-ol
CID 13171784
2,2,5,5-Tetramethyl-3,4-bis(phenylsulfanyl)furan
CID 13171794

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol?
The IUPAC name of (3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol (CID 134841048) is (3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol.
What is the SMILES notation for (3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol?
The canonical SMILES for (3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol is CC(C)(O)/C(=C/C=C(\[Se]c1ccccc1)C(C)(C)O)Sc1ccccc1.
What is the InChIKey of (3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol?
The InChIKey is BPAJTIXOXPZWHS-IKBKFCNISA-N. The full InChI is InChI=1S/C22H26O2SSe/c1-21(2,23)19(25-17-11-7-5-8-12-17)15-16-20(22(3,4)24)26-18-13-9-6-10-14-18/h5-16,23-24H,1-4H3/b19-15-,20-16-.
What are the key properties of (3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol?
(3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol has a molecular weight of 433.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2,7-dimethyl-3-phenylselanyl-6-phenylsulfanylocta-3,5-diene-2,7-diol is sourced from PubChem (CID 134841048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).