tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate

C21H29NO11 — CID 24897131

IUPACtert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([C@H](C#N)C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H29NO11/c1-10(23)28-9-15-17(29-11(2)24)19(31-13(4)26)18(30-12(3)25)16(32-15)14(8-22)20(27)33-21(5,6)7/h14-19H,9H2,1-7H3/t14-,15+,16-,17+,18-,19-/m0/s1
InChIKeyNMJJHMSRPJBHJY-WXJALIKYSA-N
MW471.46 g/mol
LogP0.59
Rot. Bonds7

About tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate

tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate (PubChem CID 24897131) has the molecular formula C21H29NO11 and a molecular weight of 471.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate
PubChem CID24897131
Molecular FormulaC21H29NO11
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC Nametert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([C@H](C#N)C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H29NO11/c1-10(23)28-9-15-17(29-11(2)24)19(31-13(4)26)18(30-12(3)25)16(32-15)14(8-22)20(27)33-21(5,6)7/h14-19H,9H2,1-7H3/t14-,15+,16-,17+,18-,19-/m0/s1
InChIKeyNMJJHMSRPJBHJY-WXJALIKYSA-N
XLogP0.59
TPSA164.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
CID 135223999
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate
CID 147386079
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 122548443
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-cyanooxan-2-yl]methyl acetate
CID 14352352
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 7430079
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[phosphono-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phosphonic acid
CID 90833962
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate
CID 13095920
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 67928505
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-bromopropyl)oxan-2-yl]methyl acetate
CID 102019574

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate?
The IUPAC name of tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate (CID 24897131) is tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate?
The canonical SMILES for tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate is CC(=O)OC[C@H]1O[C@@H]([C@H](C#N)C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate?
The InChIKey is NMJJHMSRPJBHJY-WXJALIKYSA-N. The full InChI is InChI=1S/C21H29NO11/c1-10(23)28-9-15-17(29-11(2)24)19(31-13(4)26)18(30-12(3)25)16(32-15)14(8-22)20(27)33-21(5,6)7/h14-19H,9H2,1-7H3/t14-,15+,16-,17+,18-,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate?
tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate has a molecular weight of 471.46 g/mol, XLogP of 0.59, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 24897131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).