(5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol

C31H51ClO3S — CID 57166492

IUPAC(5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol
SMILESCCCCCCCCCCCCC=C[C@@H](Sc1ccc(Cl)cc1)[C@@H](O)CCCCOC1CCCCO1
InChIInChI=1S/C31H51ClO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-30(36-28-23-21-27(32)22-24-28)29(33)18-14-16-25-34-31-20-15-17-26-35-31/h13,19,21-24,29-31,33H,2-12,14-18,20,25-26H2,1H3/t29-,30+,31?/m0/s1
InChIKeyJJCMUNWHEXQFBA-RLZXXUCQSA-N
MW539.27 g/mol
LogP9.74
Rot. Bonds21

About (5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol

(5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol (PubChem CID 57166492) has the molecular formula C31H51ClO3S and a molecular weight of 539.27 g/mol. Its IUPAC name is (5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol.

Molecular Properties

Compound Name(5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol
PubChem CID57166492
Molecular FormulaC31H51ClO3S
Molecular Weight539.27 g/mol
Exact Mass538.32
IUPAC Name(5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol
SMILESCCCCCCCCCCCCC=C[C@@H](Sc1ccc(Cl)cc1)[C@@H](O)CCCCOC1CCCCO1
InChIInChI=1S/C31H51ClO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-30(36-28-23-21-27(32)22-24-28)29(33)18-14-16-25-34-31-20-15-17-26-35-31/h13,19,21-24,29-31,33H,2-12,14-18,20,25-26H2,1H3/t29-,30+,31?/m0/s1
InChIKeyJJCMUNWHEXQFBA-RLZXXUCQSA-N
XLogP9.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.27
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
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2-[(E)-dec-3-enoxy]oxane
CID 15649194
2-octacosoxyoxane
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2-[(15S)-15-methylpentacosoxy]oxane
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(5R)-7-octyl-1-[(2R)-oxan-2-yl]oxypentadecan-5-ol
CID 125494842
(2S)-2-[(5Z,9Z)-trideca-5,9-dienoxy]oxane
CID 125486039
2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane
CID 88665094
8-(oxan-2-yloxy)oct-5-en-4-ol
CID 71414268
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
(5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol
CID 88643236

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol?
The IUPAC name of (5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol (CID 57166492) is (5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol.
What is the SMILES notation for (5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol?
The canonical SMILES for (5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol is CCCCCCCCCCCCC=C[C@@H](Sc1ccc(Cl)cc1)[C@@H](O)CCCCOC1CCCCO1.
What is the InChIKey of (5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol?
The InChIKey is JJCMUNWHEXQFBA-RLZXXUCQSA-N. The full InChI is InChI=1S/C31H51ClO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-30(36-28-23-21-27(32)22-24-28)29(33)18-14-16-25-34-31-20-15-17-26-35-31/h13,19,21-24,29-31,33H,2-12,14-18,20,25-26H2,1H3/t29-,30+,31?/m0/s1.
What are the key properties of (5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol?
(5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol has a molecular weight of 539.27 g/mol, XLogP of 9.74, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(4-chlorophenyl)sulfanyl-1-(oxan-2-yloxy)icos-7-en-5-ol is sourced from PubChem (CID 57166492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).