[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate

C31H31FO8 — CID 139728363

IUPAC[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C31H31FO8/c1-20(33)37-28-26(40-30(39-22(3)35)27(32)29(28)38-21(2)34)19-36-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26-30H,19H2,1-3H3/t26-,27-,28-,29-,30?/m1/s1
InChIKeyBXULOYHHYPKZII-BBSOXUCDSA-N
MW550.58 g/mol
LogP4.48
Rot. Bonds9

About [(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 139728363) has the molecular formula C31H31FO8 and a molecular weight of 550.58 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate
PubChem CID139728363
Molecular FormulaC31H31FO8
Molecular Weight550.58 g/mol
Exact Mass550.20
IUPAC Name[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C31H31FO8/c1-20(33)37-28-26(40-30(39-22(3)35)27(32)29(28)38-21(2)34)19-36-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26-30H,19H2,1-3H3/t26-,27-,28-,29-,30?/m1/s1
InChIKeyBXULOYHHYPKZII-BBSOXUCDSA-N
XLogP4.48
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate (CID 139728363) is [(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate is CC(=O)OC1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1F.
What is the InChIKey of [(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate?
The InChIKey is BXULOYHHYPKZII-BBSOXUCDSA-N. The full InChI is InChI=1S/C31H31FO8/c1-20(33)37-28-26(40-30(39-22(3)35)27(32)29(28)38-21(2)34)19-36-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26-30H,19H2,1-3H3/t26-,27-,28-,29-,30?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate has a molecular weight of 550.58 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-2-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 139728363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).