methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C12H14O7 — CID 167365315

IUPACmethyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOC(=O)C1C2OC3C(OC(=O)C31)C2COC(C)=O
InChIInChI=1S/C12H14O7/c1-4(13)17-3-5-8-6(11(14)16-2)7-10(18-8)9(5)19-12(7)15/h5-10H,3H2,1-2H3
InChIKeyFYGVKDVRBPQEFF-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.72
Rot. Bonds3

About methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 167365315) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID167365315
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Namemethyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOC(=O)C1C2OC3C(OC(=O)C31)C2COC(C)=O
InChIInChI=1S/C12H14O7/c1-4(13)17-3-5-8-6(11(14)16-2)7-10(18-8)9(5)19-12(7)15/h5-10H,3H2,1-2H3
InChIKeyFYGVKDVRBPQEFF-UHFFFAOYSA-N
XLogP-0.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

(1R,2S,3R,4R,5R,8R)-4-hydroxy-8-methoxycarbonyl-7-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octane-2-carboxylic acid
CID 129448323
methyl 5-iodo-11-oxo-12-oxapentacyclo[6.4.0.02,6.03,10.04,7]dodecane-9-carboxylate
CID 4976822
methyl 2-[(2-iodo-2-methylbutanoyl)oxymethyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 134565419
methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 14362764
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097471
2-(4-iodophenyl)propan-2-yl 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170049567
methyl 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 126682089
2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918600
(4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate
CID 176987108
benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 130351734
methyl 2-(2-methylbutanoyloxy)-5-oxo-4-oxa-8-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 67678918

Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 167365315) is methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is COC(=O)C1C2OC3C(OC(=O)C31)C2COC(C)=O.
What is the InChIKey of methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is FYGVKDVRBPQEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-4(13)17-3-5-8-6(11(14)16-2)7-10(18-8)9(5)19-12(7)15/h5-10H,3H2,1-2H3.
What are the key properties of methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 270.24 g/mol, XLogP of -0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 167365315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).