[(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate

C17H24O10 — CID 134835693

IUPAC[(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate
SMILESCC(=O)C[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H24O10/c1-8(18)6-13-15(24-10(3)20)17(26-12(5)22)16(25-11(4)21)14(27-13)7-23-9(2)19/h13-17H,6-7H2,1-5H3/t13-,14?,15?,16+,17?/m0/s1
InChIKeyDWRNVUXNLZJUGM-MOINJDMASA-N
MW388.37 g/mol
LogP0.09
Rot. Bonds7

About [(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate

[(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate (PubChem CID 134835693) has the molecular formula C17H24O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate
PubChem CID134835693
Molecular FormulaC17H24O10
Molecular Weight388.37 g/mol
Exact Mass388.14
IUPAC Name[(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate
SMILESCC(=O)C[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H24O10/c1-8(18)6-13-15(24-10(3)20)17(26-12(5)22)16(25-11(4)21)14(27-13)7-23-9(2)19/h13-17H,6-7H2,1-5H3/t13-,14?,15?,16+,17?/m0/s1
InChIKeyDWRNVUXNLZJUGM-MOINJDMASA-N
XLogP0.09
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate (CID 134835693) is [(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate is CC(=O)C[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate?
The InChIKey is DWRNVUXNLZJUGM-MOINJDMASA-N. The full InChI is InChI=1S/C17H24O10/c1-8(18)6-13-15(24-10(3)20)17(26-12(5)22)16(25-11(4)21)14(27-13)7-23-9(2)19/h13-17H,6-7H2,1-5H3/t13-,14?,15?,16+,17?/m0/s1.
What are the key properties of [(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate?
[(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate has a molecular weight of 388.37 g/mol, XLogP of 0.09, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134835693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).