(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C29H33FO4S — CID 69115861

IUPAC(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1F
InChIInChI=1S/C29H33FO4S/c1-2-35-29-26(30)28(33-20-24-16-10-5-11-17-24)27(32-19-23-14-8-4-9-15-23)25(34-29)21-31-18-22-12-6-3-7-13-22/h3-17,25-29H,2,18-21H2,1H3/t25-,26-,27-,28-,29+/m1/s1
InChIKeyZELHEJBTLHIACR-JPHCZMGXSA-N
MW496.64 g/mol
LogP6.19
Rot. Bonds12

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

(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 69115861) has the molecular formula C29H33FO4S and a molecular weight of 496.64 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID69115861
Molecular FormulaC29H33FO4S
Molecular Weight496.64 g/mol
Exact Mass496.21
IUPAC Name(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1F
InChIInChI=1S/C29H33FO4S/c1-2-35-29-26(30)28(33-20-24-16-10-5-11-17-24)27(32-19-23-14-8-4-9-15-23)25(34-29)21-31-18-22-12-6-3-7-13-22/h3-17,25-29H,2,18-21H2,1H3/t25-,26-,27-,28-,29+/m1/s1
InChIKeyZELHEJBTLHIACR-JPHCZMGXSA-N
XLogP6.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 69115861) is (2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1F.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is ZELHEJBTLHIACR-JPHCZMGXSA-N. The full InChI is InChI=1S/C29H33FO4S/c1-2-35-29-26(30)28(33-20-24-16-10-5-11-17-24)27(32-19-23-14-8-4-9-15-23)25(34-29)21-31-18-22-12-6-3-7-13-22/h3-17,25-29H,2,18-21H2,1H3/t25-,26-,27-,28-,29+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 496.64 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 69115861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).