ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate

C21H31NO13 — CID 153429787

IUPACethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(OC(C)=O)C1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C21H31NO13/c1-7-30-15(27)8-22(6)21(29)20(34-13(5)26)19-16(28)18(33-12(4)25)17(32-11(3)24)14(35-19)9-31-10(2)23/h14,16-20,28H,7-9H2,1-6H3/t14-,16-,17-,18-,19?,20?/m1/s1
InChIKeyRMFZKZMXNMXOQD-NUHINMRRSA-N
MW505.47 g/mol
LogP-1.51
Rot. Bonds10

About ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate

ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate (PubChem CID 153429787) has the molecular formula C21H31NO13 and a molecular weight of 505.47 g/mol. Its IUPAC name is ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate
PubChem CID153429787
Molecular FormulaC21H31NO13
Molecular Weight505.47 g/mol
Exact Mass505.18
IUPAC Nameethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(OC(C)=O)C1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C21H31NO13/c1-7-30-15(27)8-22(6)21(29)20(34-13(5)26)19-16(28)18(33-12(4)25)17(32-11(3)24)14(35-19)9-31-10(2)23/h14,16-20,28H,7-9H2,1-6H3/t14-,16-,17-,18-,19?,20?/m1/s1
InChIKeyRMFZKZMXNMXOQD-NUHINMRRSA-N
XLogP-1.51
TPSA181.27 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate with MolForge

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Related Compounds

acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate
CID 142342519
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
CID 135223999
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 7427859
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate (CID 153429787) is ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)C(OC(C)=O)C1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O.
What is the InChIKey of ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate?
The InChIKey is RMFZKZMXNMXOQD-NUHINMRRSA-N. The full InChI is InChI=1S/C21H31NO13/c1-7-30-15(27)8-22(6)21(29)20(34-13(5)26)19-16(28)18(33-12(4)25)17(32-11(3)24)14(35-19)9-31-10(2)23/h14,16-20,28H,7-9H2,1-6H3/t14-,16-,17-,18-,19?,20?/m1/s1.
What are the key properties of ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate?
ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate has a molecular weight of 505.47 g/mol, XLogP of -1.51, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate is sourced from PubChem (CID 153429787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).