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

C35H35FO5 — CID 71614059

IUPAC(2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESF/C=C1/O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H35FO5/c36-21-31-33(38-23-28-15-7-2-8-16-28)35(40-25-30-19-11-4-12-20-30)34(39-24-29-17-9-3-10-18-29)32(41-31)26-37-22-27-13-5-1-6-14-27/h1-21,32-35H,22-26H2/b31-21+/t32-,33+,34-,35-/m1/s1
InChIKeyCGIKHTYFQLYNAH-IXUGOTAKSA-N
MW554.66 g/mol
LogP7.17
Rot. Bonds13

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

(2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 71614059) has the molecular formula C35H35FO5 and a molecular weight of 554.66 g/mol. Its IUPAC name is (2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID71614059
Molecular FormulaC35H35FO5
Molecular Weight554.66 g/mol
Exact Mass554.25
IUPAC Name(2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESF/C=C1/O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H35FO5/c36-21-31-33(38-23-28-15-7-2-8-16-28)35(40-25-30-19-11-4-12-20-30)34(39-24-29-17-9-3-10-18-29)32(41-31)26-37-22-27-13-5-1-6-14-27/h1-21,32-35H,22-26H2/b31-21+/t32-,33+,34-,35-/m1/s1
InChIKeyCGIKHTYFQLYNAH-IXUGOTAKSA-N
XLogP7.17
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 71614059) is (2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is F/C=C1/O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is CGIKHTYFQLYNAH-IXUGOTAKSA-N. The full InChI is InChI=1S/C35H35FO5/c36-21-31-33(38-23-28-15-7-2-8-16-28)35(40-25-30-19-11-4-12-20-30)34(39-24-29-17-9-3-10-18-29)32(41-31)26-37-22-27-13-5-1-6-14-27/h1-21,32-35H,22-26H2/b31-21+/t32-,33+,34-,35-/m1/s1.
What are the key properties of (2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 554.66 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R,4S,5R,6R)-2-(fluoromethylidene)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 71614059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).