(2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol

C26H27FO2S — CID 46220730

IUPAC(2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol
SMILESCCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C26H27FO2S/c1-2-30-18-23-17-26(28,21-11-7-4-8-12-21)24(19-9-5-3-6-10-19)25(29-23)20-13-15-22(27)16-14-20/h3-16,23-25,28H,2,17-18H2,1H3/t23-,24-,25-,26-/m0/s1
InChIKeyFSXDGPMVZPSKCM-CQJMVLFOSA-N
MW422.57 g/mol
LogP6.08
Rot. Bonds6

About (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol

(2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol (PubChem CID 46220730) has the molecular formula C26H27FO2S and a molecular weight of 422.57 g/mol. Its IUPAC name is (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol.

Molecular Properties

Compound Name(2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol
PubChem CID46220730
Molecular FormulaC26H27FO2S
Molecular Weight422.57 g/mol
Exact Mass422.17
IUPAC Name(2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol
SMILESCCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C26H27FO2S/c1-2-30-18-23-17-26(28,21-11-7-4-8-12-21)24(19-9-5-3-6-10-19)25(29-23)20-13-15-22(27)16-14-20/h3-16,23-25,28H,2,17-18H2,1H3/t23-,24-,25-,26-/m0/s1
InChIKeyFSXDGPMVZPSKCM-CQJMVLFOSA-N
XLogP6.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol?
The IUPAC name of (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol (CID 46220730) is (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol.
What is the SMILES notation for (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol?
The canonical SMILES for (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol is CCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(F)cc2)O1.
What is the InChIKey of (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol?
The InChIKey is FSXDGPMVZPSKCM-CQJMVLFOSA-N. The full InChI is InChI=1S/C26H27FO2S/c1-2-30-18-23-17-26(28,21-11-7-4-8-12-21)24(19-9-5-3-6-10-19)25(29-23)20-13-15-22(27)16-14-20/h3-16,23-25,28H,2,17-18H2,1H3/t23-,24-,25-,26-/m0/s1.
What are the key properties of (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol?
(2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol has a molecular weight of 422.57 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2-(4-fluorophenyl)-3,4-diphenyloxan-4-ol is sourced from PubChem (CID 46220730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).