3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate

C17H30O9 — CID 20704274

IUPAC3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate
SMILESCOCCCOC(=O)C(C)(C)OCC1(COC(C)=O)OC(O)C(O)C1C
InChIInChI=1S/C17H30O9/c1-11-13(19)14(20)26-17(11,9-24-12(2)18)10-25-16(3,4)15(21)23-8-6-7-22-5/h11,13-14,19-20H,6-10H2,1-5H3
InChIKeyUFSNTQYRLMCPOM-UHFFFAOYSA-N
MW378.42 g/mol
LogP0.01
Rot. Bonds10

About 3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate

3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate (PubChem CID 20704274) has the molecular formula C17H30O9 and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate.

Molecular Properties

Compound Name3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate
PubChem CID20704274
Molecular FormulaC17H30O9
Molecular Weight378.42 g/mol
Exact Mass378.19
IUPAC Name3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate
SMILESCOCCCOC(=O)C(C)(C)OCC1(COC(C)=O)OC(O)C(O)C1C
InChIInChI=1S/C17H30O9/c1-11-13(19)14(20)26-17(11,9-24-12(2)18)10-25-16(3,4)15(21)23-8-6-7-22-5/h11,13-14,19-20H,6-10H2,1-5H3
InChIKeyUFSNTQYRLMCPOM-UHFFFAOYSA-N
XLogP0.01
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate with MolForge

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Related Compounds

1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one
CID 158207586
methane;4-methoxybutyl acetate
CID 160669604
3-methoxypropyl 3-amino-2,2,3-trimethylbutanoate
CID 65266255
3-(2-methoxyethoxy)propyl 2-amino-2-methylpropanoate
CID 103403303
5-(1-tert-butylcyclopropyl)pentyl acetate
CID 138647470
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
3-(2-methoxyethoxy)propyl 2-amino-2-methylbutanoate
CID 103403485
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
3-methoxypropyl acetate;propan-2-one;yttrium
CID 58402462
(1-tert-butylcyclopropyl)methyl acetate
CID 89402636
1,2-dimethoxyethane;ethyl acetate
CID 87198031
2-(2-methoxyethoxy)ethyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate
CID 118000170

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate?
The IUPAC name of 3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate (CID 20704274) is 3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate.
What is the SMILES notation for 3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate?
The canonical SMILES for 3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate is COCCCOC(=O)C(C)(C)OCC1(COC(C)=O)OC(O)C(O)C1C.
What is the InChIKey of 3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate?
The InChIKey is UFSNTQYRLMCPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O9/c1-11-13(19)14(20)26-17(11,9-24-12(2)18)10-25-16(3,4)15(21)23-8-6-7-22-5/h11,13-14,19-20H,6-10H2,1-5H3.
What are the key properties of 3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate?
3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate has a molecular weight of 378.42 g/mol, XLogP of 0.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate is sourced from PubChem (CID 20704274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).