methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C13H16O6 — CID 174259962

IUPACmethyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(=O)OC12CC3CC1C(C(=O)O2)C3C(=O)OC
InChIInChI=1S/C13H16O6/c1-3-8(14)18-13-5-6-4-7(13)10(12(16)19-13)9(6)11(15)17-2/h6-7,9-10H,3-5H2,1-2H3
InChIKeyDWJQUJGCYFJPNB-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.64
Rot. Bonds3

About methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 174259962) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID174259962
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namemethyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(=O)OC12CC3CC1C(C(=O)O2)C3C(=O)OC
InChIInChI=1S/C13H16O6/c1-3-8(14)18-13-5-6-4-7(13)10(12(16)19-13)9(6)11(15)17-2/h6-7,9-10H,3-5H2,1-2H3
InChIKeyDWJQUJGCYFJPNB-UHFFFAOYSA-N
XLogP0.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

(1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98514125
(7-methyl-5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-3-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
CID 163572590
dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10536541
(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167694508
methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 59222734
methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58734436
(2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate
CID 129070822
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate
CID 157355190
methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98066460
methoxymethyl 5-oxo-2-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 147501278
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate
CID 23530364
methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 144809445

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 174259962) is methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(=O)OC12CC3CC1C(C(=O)O2)C3C(=O)OC.
What is the InChIKey of methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is DWJQUJGCYFJPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-3-8(14)18-13-5-6-4-7(13)10(12(16)19-13)9(6)11(15)17-2/h6-7,9-10H,3-5H2,1-2H3.
What are the key properties of methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 268.26 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-3-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 174259962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).