2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane

C35H52O2S — CID 5368800

IUPAC2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane
SMILESCC(C)=CCC/C(C)=C\CC/C=C/CC(/C=C(/C)CC/C=C(/C)CCC1OCCCO1)Sc1ccccc1
InChIInChI=1S/C35H52O2S/c1-29(2)16-13-18-30(3)17-9-6-7-10-23-34(38-33-21-11-8-12-22-33)28-32(5)20-14-19-31(4)24-25-35-36-26-15-27-37-35/h7-8,10-12,16-17,19,21-22,28,34-35H,6,9,13-15,18,20,23-27H2,1-5H3/b10-7+,30-17-,31-19-,32-28-
InChIKeyLNEZKQJFBCKEGO-SGPVXXIESA-N
MW536.87 g/mol
LogP10.78
Rot. Bonds17

About 2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane

2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane (PubChem CID 5368800) has the molecular formula C35H52O2S and a molecular weight of 536.87 g/mol. Its IUPAC name is 2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane
PubChem CID5368800
Molecular FormulaC35H52O2S
Molecular Weight536.87 g/mol
Exact Mass536.37
IUPAC Name2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane
SMILESCC(C)=CCC/C(C)=C\CC/C=C/CC(/C=C(/C)CC/C=C(/C)CCC1OCCCO1)Sc1ccccc1
InChIInChI=1S/C35H52O2S/c1-29(2)16-13-18-30(3)17-9-6-7-10-23-34(38-33-21-11-8-12-22-33)28-32(5)20-14-19-31(4)24-25-35-36-26-15-27-37-35/h7-8,10-12,16-17,19,21-22,28,34-35H,6,9,13-15,18,20,23-27H2,1-5H3/b10-7+,30-17-,31-19-,32-28-
InChIKeyLNEZKQJFBCKEGO-SGPVXXIESA-N
XLogP10.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.87
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane with MolForge

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Related Compounds

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1-[(2,2-Diethoxyethyl)thio]-3-fluorobenzene
CID 69836577
(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane
CID 10042669
(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 10471396
2-{[5-Methoxy-5-(phenylsulfanyl)pentyl]oxy}oxane
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4-Phenylthio-1,3-dioxane
CID 129654782

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane?
The IUPAC name of 2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane (CID 5368800) is 2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane.
What is the SMILES notation for 2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane?
The canonical SMILES for 2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane is CC(C)=CCC/C(C)=C\CC/C=C/CC(/C=C(/C)CC/C=C(/C)CCC1OCCCO1)Sc1ccccc1.
What is the InChIKey of 2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane?
The InChIKey is LNEZKQJFBCKEGO-SGPVXXIESA-N. The full InChI is InChI=1S/C35H52O2S/c1-29(2)16-13-18-30(3)17-9-6-7-10-23-34(38-33-21-11-8-12-22-33)28-32(5)20-14-19-31(4)24-25-35-36-26-15-27-37-35/h7-8,10-12,16-17,19,21-22,28,34-35H,6,9,13-15,18,20,23-27H2,1-5H3/b10-7+,30-17-,31-19-,32-28-.
What are the key properties of 2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane?
2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane has a molecular weight of 536.87 g/mol, XLogP of 10.78, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,7Z,11E,15Z)-3,7,16,20-tetramethyl-9-phenylsulfanylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxane is sourced from PubChem (CID 5368800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).