[3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

C21H24F3NO9 — CID 4278278

IUPAC[3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCc2ccccc2)C(OC(C)=O)C(NC(=O)C(F)(F)F)C1OC(C)=O
InChIInChI=1S/C21H24F3NO9/c1-11(26)30-10-15-17(32-12(2)27)16(25-20(29)21(22,23)24)18(33-13(3)28)19(34-15)31-9-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3,(H,25,29)
InChIKeyVINHSFCPOKEYLJ-UHFFFAOYSA-N
MW491.42 g/mol
LogP1.40
Rot. Bonds8

About [3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

[3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 4278278) has the molecular formula C21H24F3NO9 and a molecular weight of 491.42 g/mol. Its IUPAC name is [3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID4278278
Molecular FormulaC21H24F3NO9
Molecular Weight491.42 g/mol
Exact Mass491.14
IUPAC Name[3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCc2ccccc2)C(OC(C)=O)C(NC(=O)C(F)(F)F)C1OC(C)=O
InChIInChI=1S/C21H24F3NO9/c1-11(26)30-10-15-17(32-12(2)27)16(25-20(29)21(22,23)24)18(33-13(3)28)19(34-15)31-9-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3,(H,25,29)
InChIKeyVINHSFCPOKEYLJ-UHFFFAOYSA-N
XLogP1.40
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
4,5-Bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-YL (2E)-3-phenylprop-2-enoate
CID 16271085
[3,4-Bis(acetyloxy)-6-[(3-bromophenyl)methoxy]-5-acetamidooxan-2-YL]methyl acetate
CID 3115263
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 4278278) is [3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OCc2ccccc2)C(OC(C)=O)C(NC(=O)C(F)(F)F)C1OC(C)=O.
What is the InChIKey of [3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is VINHSFCPOKEYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO9/c1-11(26)30-10-15-17(32-12(2)27)16(25-20(29)21(22,23)24)18(33-13(3)28)19(34-15)31-9-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3,(H,25,29).
What are the key properties of [3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 491.42 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-6-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 4278278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).