(3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane

C27H29FO3S — CID 144757714

IUPAC(3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
SMILESCC1C(F)[C@@H](OCc2ccccc2)C(COCc2ccccc2)O[C@H]1Sc1ccccc1
InChIInChI=1S/C27H29FO3S/c1-20-25(28)26(30-18-22-13-7-3-8-14-22)24(19-29-17-21-11-5-2-6-12-21)31-27(20)32-23-15-9-4-10-16-23/h2-16,20,24-27H,17-19H2,1H3/t20?,24?,25?,26-,27-/m0/s1
InChIKeyFSIKRMZZMVVPND-RCWPXAEMSA-N
MW452.59 g/mol
LogP6.28
Rot. Bonds9

About (3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane

(3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane (PubChem CID 144757714) has the molecular formula C27H29FO3S and a molecular weight of 452.59 g/mol. Its IUPAC name is (3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane.

Molecular Properties

Compound Name(3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
PubChem CID144757714
Molecular FormulaC27H29FO3S
Molecular Weight452.59 g/mol
Exact Mass452.18
IUPAC Name(3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
SMILESCC1C(F)[C@@H](OCc2ccccc2)C(COCc2ccccc2)O[C@H]1Sc1ccccc1
InChIInChI=1S/C27H29FO3S/c1-20-25(28)26(30-18-22-13-7-3-8-14-22)24(19-29-17-21-11-5-2-6-12-21)31-27(20)32-23-15-9-4-10-16-23/h2-16,20,24-27H,17-19H2,1H3/t20?,24?,25?,26-,27-/m0/s1
InChIKeyFSIKRMZZMVVPND-RCWPXAEMSA-N
XLogP6.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2R*,3S*,4R*,6S*)-6-((Ethylthio)methyl)tetrahydro-2,3,4-triphenyl-2H-pyran-4-ol
CID 46220728
(2R*,3S*,4R*,6S*)-6-((Ethylthio)methyl)-2-(4-fluorophenyl)-tetrahydro-3,4-diphenyl-2H-pyran-4-ol
CID 46220730
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715644
(2R,3S,4R,4aS,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715648
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
(2S,3R,4R,5S,6R)-3,4,5-Tris(benzyloxy)-2-methyl-6-(methylthio)tetrahydro-2H-pyran
CID 11081093
2,3,4-Tri-O-benzyl-L-fucopyranosyl fluoride
CID 11826245
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
2,3,5-tri-O-benzyl-1,4-dideoxy-1,4-epithio-D-arabinitol
CID 10645810

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The IUPAC name of (3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane (CID 144757714) is (3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane.
What is the SMILES notation for (3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The canonical SMILES for (3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane is CC1C(F)[C@@H](OCc2ccccc2)C(COCc2ccccc2)O[C@H]1Sc1ccccc1.
What is the InChIKey of (3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The InChIKey is FSIKRMZZMVVPND-RCWPXAEMSA-N. The full InChI is InChI=1S/C27H29FO3S/c1-20-25(28)26(30-18-22-13-7-3-8-14-22)24(19-29-17-21-11-5-2-6-12-21)31-27(20)32-23-15-9-4-10-16-23/h2-16,20,24-27H,17-19H2,1H3/t20?,24?,25?,26-,27-/m0/s1.
What are the key properties of (3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
(3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane has a molecular weight of 452.59 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-4-fluoro-5-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane is sourced from PubChem (CID 144757714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).