(5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol

C31H52O3S — CID 57224265

IUPAC(5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol
SMILESCCCCCCCCCCCCC=C[C@@H](Sc1ccccc1)[C@@H](O)CCCCOC1CCCCO1
InChIInChI=1S/C31H52O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-24-30(35-28-21-14-13-15-22-28)29(32)23-17-19-26-33-31-25-18-20-27-34-31/h13-16,21-22,24,29-32H,2-12,17-20,23,25-27H2,1H3/t29-,30+,31?/m0/s1
InChIKeyOJAJASKLUXBXTN-RLZXXUCQSA-N
MW504.82 g/mol
LogP9.09
Rot. Bonds21

About (5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol

(5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol (PubChem CID 57224265) has the molecular formula C31H52O3S and a molecular weight of 504.82 g/mol. Its IUPAC name is (5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol.

Molecular Properties

Compound Name(5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol
PubChem CID57224265
Molecular FormulaC31H52O3S
Molecular Weight504.82 g/mol
Exact Mass504.36
IUPAC Name(5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol
SMILESCCCCCCCCCCCCC=C[C@@H](Sc1ccccc1)[C@@H](O)CCCCOC1CCCCO1
InChIInChI=1S/C31H52O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-24-30(35-28-21-14-13-15-22-28)29(32)23-17-19-26-33-31-25-18-20-27-34-31/h13-16,21-22,24,29-32H,2-12,17-20,23,25-27H2,1H3/t29-,30+,31?/m0/s1
InChIKeyOJAJASKLUXBXTN-RLZXXUCQSA-N
XLogP9.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.82
LogP ≤ 59.09
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'}

Analyze (5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
CID 10928206
2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol
CID 71228410
(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
(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane
CID 10902799
2-{[5-Methoxy-5-(phenylsulfanyl)pentyl]oxy}oxane
CID 13215970
(2R,4R,5R)-2-methyl-4-[(S)-phenylsulfinyl]-1,10-dioxaspiro[4.5]decane
CID 14212295
(2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane
CID 135049708
3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol
CID 139037193
(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol
CID 146018140
(2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 146169944
(2S,5R)-2-[(2S,5R)-4,5-dihydroxy-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 146169946

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol?
The IUPAC name of (5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol (CID 57224265) is (5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol.
What is the SMILES notation for (5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol?
The canonical SMILES for (5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol is CCCCCCCCCCCCC=C[C@@H](Sc1ccccc1)[C@@H](O)CCCCOC1CCCCO1.
What is the InChIKey of (5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol?
The InChIKey is OJAJASKLUXBXTN-RLZXXUCQSA-N. The full InChI is InChI=1S/C31H52O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-24-30(35-28-21-14-13-15-22-28)29(32)23-17-19-26-33-31-25-18-20-27-34-31/h13-16,21-22,24,29-32H,2-12,17-20,23,25-27H2,1H3/t29-,30+,31?/m0/s1.
What are the key properties of (5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol?
(5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol has a molecular weight of 504.82 g/mol, XLogP of 9.09, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-1-(oxan-2-yloxy)-6-phenylsulfanylicos-7-en-5-ol is sourced from PubChem (CID 57224265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).