acetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate

C16H26O12 — CID 87093750

IUPACacetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate
SMILESCC(=O)O.COCCOO[C@H]1[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H22O10.C2H4O2/c1-8(15)19-7-11-12(24-20-6-5-18-4)13(21-9(2)16)14(23-11)22-10(3)17;1-2(3)4/h11-14H,5-7H2,1-4H3;1H3,(H,3,4)/t11-,12+,13-,14?;/m1./s1
InChIKeySJPJFNIWRDWJOU-JHUIPURMSA-N
MW410.37 g/mol
LogP-0.18
Rot. Bonds9

About acetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate

acetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate (PubChem CID 87093750) has the molecular formula C16H26O12 and a molecular weight of 410.37 g/mol. Its IUPAC name is acetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Nameacetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate
PubChem CID87093750
Molecular FormulaC16H26O12
Molecular Weight410.37 g/mol
Exact Mass410.14
IUPAC Nameacetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate
SMILESCC(=O)O.COCCOO[C@H]1[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H22O10.C2H4O2/c1-8(15)19-7-11-12(24-20-6-5-18-4)13(21-9(2)16)14(23-11)22-10(3)17;1-2(3)4/h11-14H,5-7H2,1-4H3;1H3,(H,3,4)/t11-,12+,13-,14?;/m1./s1
InChIKeySJPJFNIWRDWJOU-JHUIPURMSA-N
XLogP-0.18
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-3,5,6-triacetyloxy-4-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 70866143
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(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
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2R,3R,4S,5S)-4,5,6-triacetyloxy-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71752394
[(2R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 21039540
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 54120661

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate?
The IUPAC name of acetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate (CID 87093750) is acetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate.
What is the SMILES notation for acetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate?
The canonical SMILES for acetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate is CC(=O)O.COCCOO[C@H]1[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of acetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate?
The InChIKey is SJPJFNIWRDWJOU-JHUIPURMSA-N. The full InChI is InChI=1S/C14H22O10.C2H4O2/c1-8(15)19-7-11-12(24-20-6-5-18-4)13(21-9(2)16)14(23-11)22-10(3)17;1-2(3)4/h11-14H,5-7H2,1-4H3;1H3,(H,3,4)/t11-,12+,13-,14?;/m1./s1.
What are the key properties of acetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate?
acetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate has a molecular weight of 410.37 g/mol, XLogP of -0.18, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(2R,3S,4R)-4,5-diacetyloxy-3-(2-methoxyethylperoxy)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 87093750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).