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

C14H22O8 — CID 10064530

IUPAC[(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate
SMILES[2H]C1[C@@H](OCC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H22O8/c1-5-18-13-6-11(20-9(3)16)14(21-10(4)17)12(22-13)7-19-8(2)15/h11-14H,5-7H2,1-4H3/t11-,12-,13+,14+/m1/s1/i6D/t6?,11-,12-,13+,14+
InChIKeyFYRWMXQGVDQCTF-RRFKWPFISA-N
MW319.33 g/mol
LogP0.56
Rot. Bonds6

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

[(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate (PubChem CID 10064530) has the molecular formula C14H22O8 and a molecular weight of 319.33 g/mol. Its IUPAC name is [(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate
PubChem CID10064530
Molecular FormulaC14H22O8
Molecular Weight319.33 g/mol
Exact Mass319.14
IUPAC Name[(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate
SMILES[2H]C1[C@@H](OCC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H22O8/c1-5-18-13-6-11(20-9(3)16)14(21-10(4)17)12(22-13)7-19-8(2)15/h11-14H,5-7H2,1-4H3/t11-,12-,13+,14+/m1/s1/i6D/t6?,11-,12-,13+,14+
InChIKeyFYRWMXQGVDQCTF-RRFKWPFISA-N
XLogP0.56
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.56
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,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate
CID 25240654
[(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate
CID 10067527
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate
CID 177164033
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate (CID 10064530) is [(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate is [2H]C1[C@@H](OCC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate?
The InChIKey is FYRWMXQGVDQCTF-RRFKWPFISA-N. The full InChI is InChI=1S/C14H22O8/c1-5-18-13-6-11(20-9(3)16)14(21-10(4)17)12(22-13)7-19-8(2)15/h11-14H,5-7H2,1-4H3/t11-,12-,13+,14+/m1/s1/i6D/t6?,11-,12-,13+,14+.
What are the key properties of [(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate has a molecular weight of 319.33 g/mol, XLogP of 0.56, 6 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-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10064530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).