(3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol

C35H37FO6 — CID 71620330

IUPAC(3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol
SMILESO[C@@H]1C(F)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H37FO6/c36-35-31(37)33(40-23-28-17-9-3-10-18-28)34(41-24-29-19-11-4-12-20-29)32(39-22-27-15-7-2-8-16-27)30(42-35)25-38-21-26-13-5-1-6-14-26/h1-20,30-35,37H,21-25H2/t30-,31+,32-,33+,34+,35?/m1/s1
InChIKeyHFRYLFNVCFZSTK-FDMVGKHGSA-N
MW572.67 g/mol
LogP6.01
Rot. Bonds13

About (3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol

(3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol (PubChem CID 71620330) has the molecular formula C35H37FO6 and a molecular weight of 572.67 g/mol. Its IUPAC name is (3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol.

Molecular Properties

Compound Name(3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol
PubChem CID71620330
Molecular FormulaC35H37FO6
Molecular Weight572.67 g/mol
Exact Mass572.26
IUPAC Name(3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol
SMILESO[C@@H]1C(F)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H37FO6/c36-35-31(37)33(40-23-28-17-9-3-10-18-28)34(41-24-29-19-11-4-12-20-29)32(39-22-27-15-7-2-8-16-27)30(42-35)25-38-21-26-13-5-1-6-14-26/h1-20,30-35,37H,21-25H2/t30-,31+,32-,33+,34+,35?/m1/s1
InChIKeyHFRYLFNVCFZSTK-FDMVGKHGSA-N
XLogP6.01
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol with MolForge

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Related Compounds

(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
(2S,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-ol
CID 101252030
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 102466879
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol?
The IUPAC name of (3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol (CID 71620330) is (3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol.
What is the SMILES notation for (3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol?
The canonical SMILES for (3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol is O[C@@H]1C(F)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol?
The InChIKey is HFRYLFNVCFZSTK-FDMVGKHGSA-N. The full InChI is InChI=1S/C35H37FO6/c36-35-31(37)33(40-23-28-17-9-3-10-18-28)34(41-24-29-19-11-4-12-20-29)32(39-22-27-15-7-2-8-16-27)30(42-35)25-38-21-26-13-5-1-6-14-26/h1-20,30-35,37H,21-25H2/t30-,31+,32-,33+,34+,35?/m1/s1.
What are the key properties of (3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol?
(3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol has a molecular weight of 572.67 g/mol, XLogP of 6.01, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol is sourced from PubChem (CID 71620330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).