9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid

C16H18O8 — CID 88976206

IUPAC9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C1C2CC3C(OC(=O)C31)C2C(=O)O
InChIInChI=1S/C16H18O8/c1-6(2)14(19)22-3-4-23-15(20)9-7-5-8-10(9)16(21)24-12(8)11(7)13(17)18/h7-12H,1,3-5H2,2H3,(H,17,18)
InChIKeyQEYXBAOWNMLMMQ-UHFFFAOYSA-N
MW338.31 g/mol
LogP0.16
Rot. Bonds6

About 9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid

9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid (PubChem CID 88976206) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is 9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid.

Molecular Properties

Compound Name9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid
PubChem CID88976206
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C1C2CC3C(OC(=O)C31)C2C(=O)O
InChIInChI=1S/C16H18O8/c1-6(2)14(19)22-3-4-23-15(20)9-7-5-8-10(9)16(21)24-12(8)11(7)13(17)18/h7-12H,1,3-5H2,2H3,(H,17,18)
InChIKeyQEYXBAOWNMLMMQ-UHFFFAOYSA-N
XLogP0.16
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 126682089
2-(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-methylprop-2-enoate
CID 58887182
2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918610
(1-tert-butylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59372770
(1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59372776
ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124837487
methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59217610
2-(2-methylprop-2-enoyloxy)ethyl (2R)-4-oxooxetane-2-carboxylate
CID 101158451
2-(2-methylprop-2-enoyloxy)ethyl 4-oxooxetane-2-carboxylate
CID 101194872
2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 169012901
(4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59623058
2,2,3,3,4,4,5,5-octafluoropentyl 2-(2-fluoroprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918606

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid?
The IUPAC name of 9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid (CID 88976206) is 9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid.
What is the SMILES notation for 9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid?
The canonical SMILES for 9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid is C=C(C)C(=O)OCCOC(=O)C1C2CC3C(OC(=O)C31)C2C(=O)O.
What is the InChIKey of 9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid?
The InChIKey is QEYXBAOWNMLMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O8/c1-6(2)14(19)22-3-4-23-15(20)9-7-5-8-10(9)16(21)24-12(8)11(7)13(17)18/h7-12H,1,3-5H2,2H3,(H,17,18).
What are the key properties of 9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid?
9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid is sourced from PubChem (CID 88976206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).