[(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate

C16H24O9 — CID 87127209

IUPAC[(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate
SMILESCC[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O
InChIInChI=1S/C16H24O9/c1-7-16(6,25-12(5)21)15(24-11(4)20)14(23-10(3)19)13(8-17)22-9(2)18/h8,13-15H,7H2,1-6H3/t13-,14+,15+,16-/m0/s1
InChIKeyWEWHNNBUDQIXMI-JJXSEGSLSA-N
MW360.36 g/mol
LogP0.71
Rot. Bonds9

About [(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate

[(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate (PubChem CID 87127209) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate
PubChem CID87127209
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name[(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate
SMILESCC[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O
InChIInChI=1S/C16H24O9/c1-7-16(6,25-12(5)21)15(24-11(4)20)14(23-10(3)19)13(8-17)22-9(2)18/h8,13-15H,7H2,1-6H3/t13-,14+,15+,16-/m0/s1
InChIKeyWEWHNNBUDQIXMI-JJXSEGSLSA-N
XLogP0.71
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate (CID 87127209) is [(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate is CC[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate?
The InChIKey is WEWHNNBUDQIXMI-JJXSEGSLSA-N. The full InChI is InChI=1S/C16H24O9/c1-7-16(6,25-12(5)21)15(24-11(4)20)14(23-10(3)19)13(8-17)22-9(2)18/h8,13-15H,7H2,1-6H3/t13-,14+,15+,16-/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate?
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate has a molecular weight of 360.36 g/mol, XLogP of 0.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4,5-triacetyloxy-5-methyl-1-oxoheptan-2-yl] acetate is sourced from PubChem (CID 87127209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).