[(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate

C15H24O9 — CID 141285998

IUPAC[(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate
SMILESCOC[C@@H](OC(C)=O)[C@@](C)(O)[C@](C)(O)[C@](O)(C(C)=O)C(=O)C(C)=O
InChIInChI=1S/C15H24O9/c1-8(16)12(19)15(22,9(2)17)14(5,21)13(4,20)11(7-23-6)24-10(3)18/h11,20-22H,7H2,1-6H3/t11-,13-,14+,15+/m1/s1
InChIKeyCNEWXZKPQRGCHT-RZFFKMDDSA-N
MW348.35 g/mol
LogP-1.46
Rot. Bonds9

About [(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate

[(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate (PubChem CID 141285998) has the molecular formula C15H24O9 and a molecular weight of 348.35 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate
PubChem CID141285998
Molecular FormulaC15H24O9
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name[(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate
SMILESCOC[C@@H](OC(C)=O)[C@@](C)(O)[C@](C)(O)[C@](O)(C(C)=O)C(=O)C(C)=O
InChIInChI=1S/C15H24O9/c1-8(16)12(19)15(22,9(2)17)14(5,21)13(4,20)11(7-23-6)24-10(3)18/h11,20-22H,7H2,1-6H3/t11-,13-,14+,15+/m1/s1
InChIKeyCNEWXZKPQRGCHT-RZFFKMDDSA-N
XLogP-1.46
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate (CID 141285998) is [(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate is COC[C@@H](OC(C)=O)[C@@](C)(O)[C@](C)(O)[C@](O)(C(C)=O)C(=O)C(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate?
The InChIKey is CNEWXZKPQRGCHT-RZFFKMDDSA-N. The full InChI is InChI=1S/C15H24O9/c1-8(16)12(19)15(22,9(2)17)14(5,21)13(4,20)11(7-23-6)24-10(3)18/h11,20-22H,7H2,1-6H3/t11-,13-,14+,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate?
[(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate has a molecular weight of 348.35 g/mol, XLogP of -1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate is sourced from PubChem (CID 141285998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).