[(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate

C17H20FN3O6 — CID 135024293

IUPAC[(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(N=[N+]=[N-])C(F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H20FN3O6/c1-10(22)24-9-13-16(25-8-12-6-4-3-5-7-12)14(18)15(20-21-19)17(27-13)26-11(2)23/h3-7,13-17H,8-9H2,1-2H3/t13?,14?,15?,16-,17-/m1/s1
InChIKeyHIVDFVXHKDTMOH-MJYABGSSSA-N
MW381.36 g/mol
LogP2.44
Rot. Bonds7

About [(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate

[(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 135024293) has the molecular formula C17H20FN3O6 and a molecular weight of 381.36 g/mol. Its IUPAC name is [(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
PubChem CID135024293
Molecular FormulaC17H20FN3O6
Molecular Weight381.36 g/mol
Exact Mass381.13
IUPAC Name[(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(N=[N+]=[N-])C(F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H20FN3O6/c1-10(22)24-9-13-16(25-8-12-6-4-3-5-7-12)14(18)15(20-21-19)17(27-13)26-11(2)23/h3-7,13-17H,8-9H2,1-2H3/t13?,14?,15?,16-,17-/m1/s1
InChIKeyHIVDFVXHKDTMOH-MJYABGSSSA-N
XLogP2.44
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-fluorobenzyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside
CID 6617426
2-methyl-(2-acetamido-4-O-acetyl-6-O-benzyl-3-O-(2-butenyl)-1,2-dideoxy alpha-D-glucopyrano)(2,1-d)-2-oxazoline
CID 6444054
Uoxlcnzvjydkil-salivdarsa-
CID 21671334
Agn-PC-00efma
CID 4190357
D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
CID 11554409
[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] benzoate
CID 15221395
(2R,4aR,6S,7S,8S,8aS)-8-azido-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 21586038
(2R,4aR,6S,7R,7aS)-7-azido-6-[(R)-fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 21586139
(2R,4aR,6S,7R,7aS)-7-azido-6-[(S)-fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 21586140
[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 102322667
[(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 134878444

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate (CID 135024293) is [(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OC(C)=O)C(N=[N+]=[N-])C(F)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate?
The InChIKey is HIVDFVXHKDTMOH-MJYABGSSSA-N. The full InChI is InChI=1S/C17H20FN3O6/c1-10(22)24-9-13-16(25-8-12-6-4-3-5-7-12)14(18)15(20-21-19)17(27-13)26-11(2)23/h3-7,13-17H,8-9H2,1-2H3/t13?,14?,15?,16-,17-/m1/s1.
What are the key properties of [(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate?
[(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 381.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 135024293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).