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

C33H33FO4S — CID 163831014

IUPAC(3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
SMILESF[C@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H33FO4S/c34-30-29(24-35-21-25-13-5-1-6-14-25)38-33(39-28-19-11-4-12-20-28)32(37-23-27-17-9-3-10-18-27)31(30)36-22-26-15-7-2-8-16-26/h1-20,29-33H,21-24H2/t29?,30-,31?,32?,33-/m0/s1
InChIKeyODQDGQNVTRGIHO-MMVBXZDPSA-N
MW544.69 g/mol
LogP7.23
Rot. Bonds12

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

(3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane (PubChem CID 163831014) has the molecular formula C33H33FO4S and a molecular weight of 544.69 g/mol. Its IUPAC name is (3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane.

Molecular Properties

Compound Name(3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
PubChem CID163831014
Molecular FormulaC33H33FO4S
Molecular Weight544.69 g/mol
Exact Mass544.21
IUPAC Name(3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
SMILESF[C@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H33FO4S/c34-30-29(24-35-21-25-13-5-1-6-14-25)38-33(39-28-19-11-4-12-20-28)32(37-23-27-17-9-3-10-18-27)31(30)36-22-26-15-7-2-8-16-26/h1-20,29-33H,21-24H2/t29?,30-,31?,32?,33-/m0/s1
InChIKeyODQDGQNVTRGIHO-MMVBXZDPSA-N
XLogP7.23
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
(3R,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 91311406
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
(2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine
CID 10720373
(3S,4S,5R,6R)-2-naphthalen-2-ylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10963493
(4R,5R)-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 138518451
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The IUPAC name of (3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane (CID 163831014) is (3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane.
What is the SMILES notation for (3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The canonical SMILES for (3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane is F[C@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The InChIKey is ODQDGQNVTRGIHO-MMVBXZDPSA-N. The full InChI is InChI=1S/C33H33FO4S/c34-30-29(24-35-21-25-13-5-1-6-14-25)38-33(39-28-19-11-4-12-20-28)32(37-23-27-17-9-3-10-18-27)31(30)36-22-26-15-7-2-8-16-26/h1-20,29-33H,21-24H2/t29?,30-,31?,32?,33-/m0/s1.
What are the key properties of (3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
(3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane has a molecular weight of 544.69 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane is sourced from PubChem (CID 163831014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).