(3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C36H37FO5 — CID 70942251

IUPAC(3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC(F)=C1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H37FO5/c1-27(37)33-35(40-24-30-18-10-4-11-19-30)36(41-25-31-20-12-5-13-21-31)34(39-23-29-16-8-3-9-17-29)32(42-33)26-38-22-28-14-6-2-7-15-28/h2-21,32,34-36H,22-26H2,1H3/t32-,34-,35+,36+/m1/s1
InChIKeyHLXQMKRFHRSIOS-UCLTULJQSA-N
MW568.69 g/mol
LogP7.56
Rot. Bonds13

About (3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 70942251) has the molecular formula C36H37FO5 and a molecular weight of 568.69 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID70942251
Molecular FormulaC36H37FO5
Molecular Weight568.69 g/mol
Exact Mass568.26
IUPAC Name(3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC(F)=C1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H37FO5/c1-27(37)33-35(40-24-30-18-10-4-11-19-30)36(41-25-31-20-12-5-13-21-31)34(39-23-29-16-8-3-9-17-29)32(42-33)26-38-22-28-14-6-2-7-15-28/h2-21,32,34-36H,22-26H2,1H3/t32-,34-,35+,36+/m1/s1
InChIKeyHLXQMKRFHRSIOS-UCLTULJQSA-N
XLogP7.56
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 70942251) is (3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CC(F)=C1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is HLXQMKRFHRSIOS-UCLTULJQSA-N. The full InChI is InChI=1S/C36H37FO5/c1-27(37)33-35(40-24-30-18-10-4-11-19-30)36(41-25-31-20-12-5-13-21-31)34(39-23-29-16-8-3-9-17-29)32(42-33)26-38-22-28-14-6-2-7-15-28/h2-21,32,34-36H,22-26H2,1H3/t32-,34-,35+,36+/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 568.69 g/mol, XLogP of 7.56, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-(1-fluoroethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 70942251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).