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

C15H22O9 — CID 135015001

IUPAC[(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22O9/c1-7-13(22-9(3)17)15(24-11(5)19)14(23-10(4)18)12(21-7)6-20-8(2)16/h7,12-15H,6H2,1-5H3/t7-,12?,13?,14+,15?/m0/s1
InChIKeyQKKXSJWZEYVUQU-RLTGHOOESA-N
MW346.33 g/mol
LogP0.13
Rot. Bonds5

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

[(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate (PubChem CID 135015001) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
PubChem CID135015001
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name[(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22O9/c1-7-13(22-9(3)17)15(24-11(5)19)14(23-10(4)18)12(21-7)6-20-8(2)16/h7,12-15H,6H2,1-5H3/t7-,12?,13?,14+,15?/m0/s1
InChIKeyQKKXSJWZEYVUQU-RLTGHOOESA-N
XLogP0.13
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 50.13
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-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate (CID 135015001) is [(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate?
The InChIKey is QKKXSJWZEYVUQU-RLTGHOOESA-N. The full InChI is InChI=1S/C15H22O9/c1-7-13(22-9(3)17)15(24-11(5)19)14(23-10(4)18)12(21-7)6-20-8(2)16/h7,12-15H,6H2,1-5H3/t7-,12?,13?,14+,15?/m0/s1.
What are the key properties of [(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate?
[(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate has a molecular weight of 346.33 g/mol, XLogP of 0.13, 5 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-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 135015001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).