(2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane

C21H25FO3S — CID 18665151

IUPAC(2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane
SMILESCSC1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1F
InChIInChI=1S/C21H25FO3S/c1-15-19(23-13-16-9-5-3-6-10-16)20(18(22)21(25-15)26-2)24-14-17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3/t15-,18-,19+,20-,21?/m0/s1
InChIKeyHTQDYVONDKAPGT-QIOSGXPESA-N
MW376.49 g/mol
LogP4.60
Rot. Bonds7

About (2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane

(2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane (PubChem CID 18665151) has the molecular formula C21H25FO3S and a molecular weight of 376.49 g/mol. Its IUPAC name is (2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane
PubChem CID18665151
Molecular FormulaC21H25FO3S
Molecular Weight376.49 g/mol
Exact Mass376.15
IUPAC Name(2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane
SMILESCSC1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1F
InChIInChI=1S/C21H25FO3S/c1-15-19(23-13-16-9-5-3-6-10-16)20(18(22)21(25-15)26-2)24-14-17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3/t15-,18-,19+,20-,21?/m0/s1
InChIKeyHTQDYVONDKAPGT-QIOSGXPESA-N
XLogP4.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane?
The IUPAC name of (2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane (CID 18665151) is (2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane?
The canonical SMILES for (2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane is CSC1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1F.
What is the InChIKey of (2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane?
The InChIKey is HTQDYVONDKAPGT-QIOSGXPESA-N. The full InChI is InChI=1S/C21H25FO3S/c1-15-19(23-13-16-9-5-3-6-10-16)20(18(22)21(25-15)26-2)24-14-17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3/t15-,18-,19+,20-,21?/m0/s1.
What are the key properties of (2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane?
(2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane has a molecular weight of 376.49 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-5-fluoro-2-methyl-6-methylsulfanyl-3,4-bis(phenylmethoxy)oxane is sourced from PubChem (CID 18665151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).