(3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol

C25H32O3S — CID 57220945

IUPAC(3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
SMILESO[C@@H](CCCCOC1CCCCO1)[C@@H](C=Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C25H32O3S/c26-23(15-7-9-19-27-25-16-8-10-20-28-25)24(29-22-13-5-2-6-14-22)18-17-21-11-3-1-4-12-21/h1-6,11-14,17-18,23-26H,7-10,15-16,19-20H2/t23-,24+,25?/m0/s1
InChIKeyJFZFHDRDFSIGTB-ZXABPTRBSA-N
MW412.60 g/mol
LogP5.94
Rot. Bonds11

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

(3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol (PubChem CID 57220945) has the molecular formula C25H32O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is (3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol.

Molecular Properties

Compound Name(3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
PubChem CID57220945
Molecular FormulaC25H32O3S
Molecular Weight412.60 g/mol
Exact Mass412.21
IUPAC Name(3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
SMILESO[C@@H](CCCCOC1CCCCO1)[C@@H](C=Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C25H32O3S/c26-23(15-7-9-19-27-25-16-8-10-20-28-25)24(29-22-13-5-2-6-14-22)18-17-21-11-3-1-4-12-21/h1-6,11-14,17-18,23-26H,7-10,15-16,19-20H2/t23-,24+,25?/m0/s1
InChIKeyJFZFHDRDFSIGTB-ZXABPTRBSA-N
XLogP5.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-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

(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane
CID 10902799
(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol
CID 146018140
4-(1-Ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)butan-1-ol
CID 15456612
5-(1-Ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol
CID 15456613
(5S,6R,7Z,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol
CID 13853652
(E,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol
CID 13853663
(E,3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol
CID 13853665
(6Z,8E)-1,1-dimethoxy-4-methyl-9-phenyl-5-phenylsulfanylnona-6,8-dien-4-ol
CID 13853667
(Z,5S,6R)-8-phenyl-6-phenylsulfanyloct-7-ene-1,5-diol
CID 18607735
(Z,3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 18607736
1,1-Dimethoxy-4-methyl-9-phenyl-5-phenylsulfanylnona-6,8-dien-4-ol
CID 53919105
8-(Oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 53953395

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol?
The IUPAC name of (3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol (CID 57220945) is (3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol.
What is the SMILES notation for (3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol?
The canonical SMILES for (3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol is O[C@@H](CCCCOC1CCCCO1)[C@@H](C=Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of (3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol?
The InChIKey is JFZFHDRDFSIGTB-ZXABPTRBSA-N. The full InChI is InChI=1S/C25H32O3S/c26-23(15-7-9-19-27-25-16-8-10-20-28-25)24(29-22-13-5-2-6-14-22)18-17-21-11-3-1-4-12-21/h1-6,11-14,17-18,23-26H,7-10,15-16,19-20H2/t23-,24+,25?/m0/s1.
What are the key properties of (3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol?
(3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol has a molecular weight of 412.60 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol is sourced from PubChem (CID 57220945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).