[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate

C21H30O12 — CID 138115719

IUPAC[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate
SMILES[2H]/C=C(\COC(C)=O)C[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/C21H30O12/c1-11(9-28-12(2)22)8-18(30-14(4)24)20(32-16(6)26)21(33-17(7)27)19(31-15(5)25)10-29-13(3)23/h18-21H,1,8-10H2,2-7H3/t18-,19+,20+,21+/m0/s1/i1D/b11-1-
InChIKeyXJXDKMGENFJBQE-FVQUYANYSA-N
MW475.47 g/mol
LogP0.79
Rot. Bonds13

About [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate

[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate (PubChem CID 138115719) has the molecular formula C21H30O12 and a molecular weight of 475.47 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate
PubChem CID138115719
Molecular FormulaC21H30O12
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate
SMILES[2H]/C=C(\COC(C)=O)C[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/C21H30O12/c1-11(9-28-12(2)22)8-18(30-14(4)24)20(32-16(6)26)21(33-17(7)27)19(31-15(5)25)10-29-13(3)23/h18-21H,1,8-10H2,2-7H3/t18-,19+,20+,21+/m0/s1/i1D/b11-1-
InChIKeyXJXDKMGENFJBQE-FVQUYANYSA-N
XLogP0.79
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate (CID 138115719) is [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate is [2H]/C=C(\COC(C)=O)C[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 [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate?
The InChIKey is XJXDKMGENFJBQE-FVQUYANYSA-N. The full InChI is InChI=1S/C21H30O12/c1-11(9-28-12(2)22)8-18(30-14(4)24)20(32-16(6)26)21(33-17(7)27)19(31-15(5)25)10-29-13(3)23/h18-21H,1,8-10H2,2-7H3/t18-,19+,20+,21+/m0/s1/i1D/b11-1-.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate?
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate has a molecular weight of 475.47 g/mol, XLogP of 0.79, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7-(acetyloxymethyl)-8-deuteriooct-7-enyl] acetate is sourced from PubChem (CID 138115719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).