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

C15H22O10 — CID 45050229

IUPAC[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCOC1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O10/c1-7(16)21-6-11-12(22-8(2)17)13(23-9(3)18)14(24-10(4)19)15(20-5)25-11/h11-15H,6H2,1-5H3/t11?,12-,13+,14-,15?/m1/s1
InChIKeyUYWUMFGDPBMNCA-PEGGXJLSSA-N
MW362.33 g/mol
LogP-0.28
Rot. Bonds6

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

[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 45050229) has the molecular formula C15H22O10 and a molecular weight of 362.33 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
PubChem CID45050229
Molecular FormulaC15H22O10
Molecular Weight362.33 g/mol
Exact Mass362.12
IUPAC Name[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCOC1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O10/c1-7(16)21-6-11-12(22-8(2)17)13(23-9(3)18)14(24-10(4)19)15(20-5)25-11/h11-15H,6H2,1-5H3/t11?,12-,13+,14-,15?/m1/s1
InChIKeyUYWUMFGDPBMNCA-PEGGXJLSSA-N
XLogP-0.28
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 5-0.28
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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Related Compounds

[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate (CID 45050229) is [(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate is COC1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is UYWUMFGDPBMNCA-PEGGXJLSSA-N. The full InChI is InChI=1S/C15H22O10/c1-7(16)21-6-11-12(22-8(2)17)13(23-9(3)18)14(24-10(4)19)15(20-5)25-11/h11-15H,6H2,1-5H3/t11?,12-,13+,14-,15?/m1/s1.
What are the key properties of [(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 362.33 g/mol, XLogP of -0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 45050229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).