(3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol

C25H32O4S — CID 56996319

IUPAC(3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol
SMILESO=S(c1ccccc1)[C@H](C=Cc1ccccc1)[C@@H](O)CCCCOC1CCCCO1
InChIInChI=1S/C25H32O4S/c26-23(15-7-9-19-28-25-16-8-10-20-29-25)24(18-17-21-11-3-1-4-12-21)30(27)22-13-5-2-6-14-22/h1-6,11-14,17-18,23-26H,7-10,15-16,19-20H2/t23-,24+,25?,30?/m0/s1
InChIKeyKXCODGQWNSMMQY-FWIVKUPTSA-N
MW428.59 g/mol
LogP4.95
Rot. Bonds11

About (3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol

(3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol (PubChem CID 56996319) has the molecular formula C25H32O4S and a molecular weight of 428.59 g/mol. Its IUPAC name is (3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol
PubChem CID56996319
Molecular FormulaC25H32O4S
Molecular Weight428.59 g/mol
Exact Mass428.20
IUPAC Name(3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol
SMILESO=S(c1ccccc1)[C@H](C=Cc1ccccc1)[C@@H](O)CCCCOC1CCCCO1
InChIInChI=1S/C25H32O4S/c26-23(15-7-9-19-28-25-16-8-10-20-29-25)24(18-17-21-11-3-1-4-12-21)30(27)22-13-5-2-6-14-22/h1-6,11-14,17-18,23-26H,7-10,15-16,19-20H2/t23-,24+,25?,30?/m0/s1
InChIKeyKXCODGQWNSMMQY-FWIVKUPTSA-N
XLogP4.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol with MolForge

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Related Compounds

(E,3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 70408442
(5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol
CID 88643236
tert-butyl-dimethyl-[(E,3R)-5-(oxan-2-yloxy)-1-phenylpent-1-en-3-yl]oxysilane
CID 101421937
6-(oxan-2-yloxy)-2-phenylselanylhexanal
CID 15725666
5-[(2R)-oxan-2-yl]oxy-1-phenylmethoxypentan-2-ol
CID 67866640
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
CID 11977298
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol?
The IUPAC name of (3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol (CID 56996319) is (3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol.
What is the SMILES notation for (3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol?
The canonical SMILES for (3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol is O=S(c1ccccc1)[C@H](C=Cc1ccccc1)[C@@H](O)CCCCOC1CCCCO1.
What is the InChIKey of (3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol?
The InChIKey is KXCODGQWNSMMQY-FWIVKUPTSA-N. The full InChI is InChI=1S/C25H32O4S/c26-23(15-7-9-19-28-25-16-8-10-20-29-25)24(18-17-21-11-3-1-4-12-21)30(27)22-13-5-2-6-14-22/h1-6,11-14,17-18,23-26H,7-10,15-16,19-20H2/t23-,24+,25?,30?/m0/s1.
What are the key properties of (3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol?
(3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol has a molecular weight of 428.59 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol is sourced from PubChem (CID 56996319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).