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

C18H27NO11 — CID 153429793

IUPACethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(OC(C)=O)C1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C18H27NO11/c1-6-26-13(23)7-19(5)18(25)17(30-11(4)22)16-14(24)15(29-10(3)21)12(8-27-16)28-9(2)20/h12,14-17,24H,6-8H2,1-5H3/t12-,14-,15+,16?,17?/m1/s1
InChIKeySPFOYDFZZZTXGS-QZFZYLJTSA-N
MW433.41 g/mol
LogP-1.44
Rot. Bonds8

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

ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate (PubChem CID 153429793) has the molecular formula C18H27NO11 and a molecular weight of 433.41 g/mol. Its IUPAC name is ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate
PubChem CID153429793
Molecular FormulaC18H27NO11
Molecular Weight433.41 g/mol
Exact Mass433.16
IUPAC Nameethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(OC(C)=O)C1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C18H27NO11/c1-6-26-13(23)7-19(5)18(25)17(30-11(4)22)16-14(24)15(29-10(3)21)12(8-27-16)28-9(2)20/h12,14-17,24H,6-8H2,1-5H3/t12-,14-,15+,16?,17?/m1/s1
InChIKeySPFOYDFZZZTXGS-QZFZYLJTSA-N
XLogP-1.44
TPSA154.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate (CID 153429793) is ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)C(OC(C)=O)C1OC[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)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate?
The InChIKey is SPFOYDFZZZTXGS-QZFZYLJTSA-N. The full InChI is InChI=1S/C18H27NO11/c1-6-26-13(23)7-19(5)18(25)17(30-11(4)22)16-14(24)15(29-10(3)21)12(8-27-16)28-9(2)20/h12,14-17,24H,6-8H2,1-5H3/t12-,14-,15+,16?,17?/m1/s1.
What are the key properties of ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate?
ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate has a molecular weight of 433.41 g/mol, XLogP of -1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-acetyloxy-2-[(3S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]acetyl]-methylamino]acetate is sourced from PubChem (CID 153429793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).