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

C16H24O9 — CID 135018399

IUPAC[(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate
SMILESCC[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H24O9/c1-6-12-14(22-9(3)18)16(24-11(5)20)15(23-10(4)19)13(25-12)7-21-8(2)17/h12-16H,6-7H2,1-5H3/t12-,13?,14?,15+,16?/m0/s1
InChIKeyNUCMADJUXXIKPL-BSMBJXNESA-N
MW360.36 g/mol
LogP0.52
Rot. Bonds6

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

[(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate (PubChem CID 135018399) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate
PubChem CID135018399
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name[(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate
SMILESCC[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H24O9/c1-6-12-14(22-9(3)18)16(24-11(5)20)15(23-10(4)19)13(25-12)7-21-8(2)17/h12-16H,6-7H2,1-5H3/t12-,13?,14?,15+,16?/m0/s1
InChIKeyNUCMADJUXXIKPL-BSMBJXNESA-N
XLogP0.52
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-ethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate (CID 135018399) is [(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate is CC[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-ethyloxan-2-yl]methyl acetate?
The InChIKey is NUCMADJUXXIKPL-BSMBJXNESA-N. The full InChI is InChI=1S/C16H24O9/c1-6-12-14(22-9(3)18)16(24-11(5)20)15(23-10(4)19)13(25-12)7-21-8(2)17/h12-16H,6-7H2,1-5H3/t12-,13?,14?,15+,16?/m0/s1.
What are the key properties of [(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate?
[(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate has a molecular weight of 360.36 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 135018399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).