methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C13H16O6 — CID 58734436

IUPACmethyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOC(=O)C1C2C(=O)OC3C2CC1C3(C)OC(C)=O
InChIInChI=1S/C13H16O6/c1-5(14)19-13(2)7-4-6-8(9(7)11(15)17-3)12(16)18-10(6)13/h6-10H,4H2,1-3H3
InChIKeySKWMDZZHPPILAA-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.29
Rot. Bonds2

About methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58734436) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58734436
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namemethyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOC(=O)C1C2C(=O)OC3C2CC1C3(C)OC(C)=O
InChIInChI=1S/C13H16O6/c1-5(14)19-13(2)7-4-6-8(9(7)11(15)17-3)12(16)18-10(6)13/h6-10H,4H2,1-3H3
InChIKeySKWMDZZHPPILAA-UHFFFAOYSA-N
XLogP0.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
CID 155431918
(2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate
CID 58734387
(1-methylcyclopentyl) 2-methoxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118563675
methyl 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 126682089
methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59217610
2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate
CID 164746286
(1-ethylcyclopentyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90991959
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid
CID 88976206
(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097416
methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 155399769

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58734436) is methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is COC(=O)C1C2C(=O)OC3C2CC1C3(C)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is SKWMDZZHPPILAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-5(14)19-13(2)7-4-6-8(9(7)11(15)17-3)12(16)18-10(6)13/h6-10H,4H2,1-3H3.
What are the key properties of methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 268.26 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58734436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).