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

C35H34F2O5 — CID 58895812

IUPAC(3R,4S,5R,6R)-2-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESFC(F)=C1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H34F2O5/c36-35(37)34-33(41-24-29-19-11-4-12-20-29)32(40-23-28-17-9-3-10-18-28)31(39-22-27-15-7-2-8-16-27)30(42-34)25-38-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2/t30-,31-,32+,33-/m1/s1
InChIKeyRGPISVQONMYLNJ-NXVJRICRSA-N
MW572.65 g/mol
LogP7.47
Rot. Bonds13

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

(3R,4S,5R,6R)-2-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 58895812) has the molecular formula C35H34F2O5 and a molecular weight of 572.65 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID58895812
Molecular FormulaC35H34F2O5
Molecular Weight572.65 g/mol
Exact Mass572.24
IUPAC Name(3R,4S,5R,6R)-2-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESFC(F)=C1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H34F2O5/c36-35(37)34-33(41-24-29-19-11-4-12-20-29)32(40-23-28-17-9-3-10-18-28)31(39-22-27-15-7-2-8-16-27)30(42-34)25-38-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2/t30-,31-,32+,33-/m1/s1
InChIKeyRGPISVQONMYLNJ-NXVJRICRSA-N
XLogP7.47
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 57.47
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-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (3R,4S,5R,6R)-2-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 58895812) is (3R,4S,5R,6R)-2-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (3R,4S,5R,6R)-2-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (3R,4S,5R,6R)-2-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is FC(F)=C1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,5R,6R)-2-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is RGPISVQONMYLNJ-NXVJRICRSA-N. The full InChI is InChI=1S/C35H34F2O5/c36-35(37)34-33(41-24-29-19-11-4-12-20-29)32(40-23-28-17-9-3-10-18-28)31(39-22-27-15-7-2-8-16-27)30(42-34)25-38-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2/t30-,31-,32+,33-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(3R,4S,5R,6R)-2-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 572.65 g/mol, XLogP of 7.47, 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-(difluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 58895812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).