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

C13H20O8 — CID 11012146

IUPAC[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C13H20O8/c1-7(14)18-6-11-13(20-9(3)16)10(19-8(2)15)5-12(17-4)21-11/h10-13H,5-6H2,1-4H3/t10-,11-,12+,13+/m1/s1
InChIKeyJTQYAWBAXLZBQR-NDBYEHHHSA-N
MW304.30 g/mol
LogP0.17
Rot. Bonds5

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

[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 11012146) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is [(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
PubChem CID11012146
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C13H20O8/c1-7(14)18-6-11-13(20-9(3)16)10(19-8(2)15)5-12(17-4)21-11/h10-13H,5-6H2,1-4H3/t10-,11-,12+,13+/m1/s1
InChIKeyJTQYAWBAXLZBQR-NDBYEHHHSA-N
XLogP0.17
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-3-acetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 14214681
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate
CID 25240654
[(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate
CID 146660242
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903120
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (CID 11012146) is [(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is CO[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is JTQYAWBAXLZBQR-NDBYEHHHSA-N. The full InChI is InChI=1S/C13H20O8/c1-7(14)18-6-11-13(20-9(3)16)10(19-8(2)15)5-12(17-4)21-11/h10-13H,5-6H2,1-4H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 304.30 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11012146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).