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

C13H20O8 — CID 25240654

IUPAC[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate
SMILES[2H][C@H]1[C@@H](OC)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
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/i5D/t5-,10-,11-,12+,13-
InChIKeyJTQYAWBAXLZBQR-QEDUEKHASA-N
MW305.30 g/mol
LogP0.17
Rot. Bonds5

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

[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 25240654) has the molecular formula C13H20O8 and a molecular weight of 305.30 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate
PubChem CID25240654
Molecular FormulaC13H20O8
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate
SMILES[2H][C@H]1[C@@H](OC)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
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/i5D/t5-,10-,11-,12+,13-
InChIKeyJTQYAWBAXLZBQR-QEDUEKHASA-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 ≤ 500305.30
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate
CID 10064530
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate
CID 10067527
[(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,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate
CID 58919166
[(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
[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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate (CID 25240654) is [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate is [2H][C@H]1[C@@H](OC)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is JTQYAWBAXLZBQR-QEDUEKHASA-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/i5D/t5-,10-,11-,12+,13-.
What are the key properties of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 305.30 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,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 25240654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).