methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C9H14O6 — CID 22089029

IUPACmethyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1OC(C)(C)OC1OC(C)=O
InChIInChI=1S/C9H14O6/c1-5(10)13-8-6(7(11)12-4)14-9(2,3)15-8/h6,8H,1-4H3
InChIKeyOMROFBHYDNGRIP-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.20
Rot. Bonds2

About methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 22089029) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID22089029
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namemethyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1OC(C)(C)OC1OC(C)=O
InChIInChI=1S/C9H14O6/c1-5(10)13-8-6(7(11)12-4)14-9(2,3)15-8/h6,8H,1-4H3
InChIKeyOMROFBHYDNGRIP-UHFFFAOYSA-N
XLogP0.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 76718826
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate
CID 100924415
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 71624021
methyl (2S,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 102262455
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 58242475

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 22089029) is methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)C1OC(C)(C)OC1OC(C)=O.
What is the InChIKey of methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is OMROFBHYDNGRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-5(10)13-8-6(7(11)12-4)14-9(2,3)15-8/h6,8H,1-4H3.
What are the key properties of methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 218.20 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 22089029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).