[5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate

C13H22O8 — CID 131872431

IUPAC[5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate
SMILES[2H]C(OC(C)=O)C(OC)C1OC(OC)C(OC(C)=O)C1OC
InChIInChI=1S/C13H22O8/c1-7(14)19-6-9(16-3)10-11(17-4)12(20-8(2)15)13(18-5)21-10/h9-13H,6H2,1-5H3/i6D
InChIKeyLPCAWLAKBSAEMK-RAMDWTOOSA-N
MW307.32 g/mol
LogP-0.12
Rot. Bonds7

About [5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate

[5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate (PubChem CID 131872431) has the molecular formula C13H22O8 and a molecular weight of 307.32 g/mol. Its IUPAC name is [5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate
PubChem CID131872431
Molecular FormulaC13H22O8
Molecular Weight307.32 g/mol
Exact Mass307.14
IUPAC Name[5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate
SMILES[2H]C(OC(C)=O)C(OC)C1OC(OC)C(OC(C)=O)C1OC
InChIInChI=1S/C13H22O8/c1-7(14)19-6-9(16-3)10-11(17-4)12(20-8(2)15)13(18-5)21-10/h9-13H,6H2,1-5H3/i6D
InChIKeyLPCAWLAKBSAEMK-RAMDWTOOSA-N
XLogP-0.12
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-2-[(2R,3S,4S,5R)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]-2-methoxyethyl] acetate
CID 22214456
[2-(5-acetyloxy-3,4,6-trimethoxyoxan-2-yl)-2-methoxyethyl] acetate
CID 554589
[6-(1,2-dimethoxyethyl)-2,4,5-trimethoxyoxan-3-yl] acetate
CID 568173
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(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
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate
CID 575602

Frequently Asked Questions

What is the IUPAC name of [5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate?
The IUPAC name of [5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate (CID 131872431) is [5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate.
What is the SMILES notation for [5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate?
The canonical SMILES for [5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate is [2H]C(OC(C)=O)C(OC)C1OC(OC)C(OC(C)=O)C1OC.
What is the InChIKey of [5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate?
The InChIKey is LPCAWLAKBSAEMK-RAMDWTOOSA-N. The full InChI is InChI=1S/C13H22O8/c1-7(14)19-6-9(16-3)10-11(17-4)12(20-8(2)15)13(18-5)21-10/h9-13H,6H2,1-5H3/i6D.
What are the key properties of [5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate?
[5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate has a molecular weight of 307.32 g/mol, XLogP of -0.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-acetyloxy-2-deuterio-1-methoxyethyl)-2,4-dimethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 131872431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).