ethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate

C21H27NO13 — CID 10940053

IUPACethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate
SMILESCCOC(=O)C(C#N)C(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C21H27NO13/c1-7-30-21(29)15(8-22)17(28)19(34-13(5)26)20(35-14(6)27)18(33-12(4)25)16(32-11(3)24)9-31-10(2)23/h15-16,18-20H,7,9H2,1-6H3/t15?,16-,18+,19+,20+/m1/s1
InChIKeyKJSQMMQRBSREJP-YUEQNIIUSA-N
MW501.44 g/mol
LogP-0.45
Rot. Bonds13

About ethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate

ethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate (PubChem CID 10940053) has the molecular formula C21H27NO13 and a molecular weight of 501.44 g/mol. Its IUPAC name is ethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate.

Molecular Properties

Compound Nameethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate
PubChem CID10940053
Molecular FormulaC21H27NO13
Molecular Weight501.44 g/mol
Exact Mass501.15
IUPAC Nameethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate
SMILESCCOC(=O)C(C#N)C(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C21H27NO13/c1-7-30-21(29)15(8-22)17(28)19(34-13(5)26)20(35-14(6)27)18(33-12(4)25)16(32-11(3)24)9-31-10(2)23/h15-16,18-20H,7,9H2,1-6H3/t15?,16-,18+,19+,20+/m1/s1
InChIKeyKJSQMMQRBSREJP-YUEQNIIUSA-N
XLogP-0.45
TPSA198.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate?
The IUPAC name of ethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate (CID 10940053) is ethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate.
What is the SMILES notation for ethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate?
The canonical SMILES for ethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate is CCOC(=O)C(C#N)C(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of ethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate?
The InChIKey is KJSQMMQRBSREJP-YUEQNIIUSA-N. The full InChI is InChI=1S/C21H27NO13/c1-7-30-21(29)15(8-22)17(28)19(34-13(5)26)20(35-14(6)27)18(33-12(4)25)16(32-11(3)24)9-31-10(2)23/h15-16,18-20H,7,9H2,1-6H3/t15?,16-,18+,19+,20+/m1/s1.
What are the key properties of ethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate?
ethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate has a molecular weight of 501.44 g/mol, XLogP of -0.45, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,6S,7R)-4,5,6,7,8-pentaacetyloxy-2-cyano-3-oxooctanoate is sourced from PubChem (CID 10940053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).