[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate

C17H24N4O7 — CID 102168619

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](N=C2CCCC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24N4O7/c1-9(22)25-8-13-15(26-10(2)23)16(27-11(3)24)14(17(28-13)20-21-18)19-12-6-4-5-7-12/h13-17H,4-8H2,1-3H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyYGBCEGOEQHLDLY-WRQOLXDDSA-N
MW396.40 g/mol
LogP1.83
Rot. Bonds6

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate (PubChem CID 102168619) has the molecular formula C17H24N4O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate
PubChem CID102168619
Molecular FormulaC17H24N4O7
Molecular Weight396.40 g/mol
Exact Mass396.16
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](N=C2CCCC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24N4O7/c1-9(22)25-8-13-15(26-10(2)23)16(27-11(3)24)14(17(28-13)20-21-18)19-12-6-4-5-7-12/h13-17H,4-8H2,1-3H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyYGBCEGOEQHLDLY-WRQOLXDDSA-N
XLogP1.83
TPSA149.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 2725013
[(3S,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 59475537
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-bromooxan-2-yl]methyl acetate
CID 22212986
[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-hydroxyoxan-2-yl]methyl acetate
CID 44626127
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azido-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 2725016
[(3R,4R,6R)-4,5-diacetyloxy-6-azido-3-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71205205
[(3R,4R,6S)-4,5-diacetyloxy-6-azido-3-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 88979172
[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
CID 129141116
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 10872393

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate (CID 102168619) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](N=C2CCCC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate?
The InChIKey is YGBCEGOEQHLDLY-WRQOLXDDSA-N. The full InChI is InChI=1S/C17H24N4O7/c1-9(22)25-8-13-15(26-10(2)23)16(27-11(3)24)14(17(28-13)20-21-18)19-12-6-4-5-7-12/h13-17H,4-8H2,1-3H3/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate has a molecular weight of 396.40 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(cyclopentylideneamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102168619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).