methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate

C14H16O3 — CID 101369730

IUPACmethyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(C)C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H16O3/c1-14(13(16)17-2)6-5-10(15)11-8-3-4-9(7-8)12(11)14/h3-6,8-9,11-12H,7H2,1-2H3/t8-,9+,11+,12+,14+/m1/s1
InChIKeyDXIDFQLZOSPUAN-NOYZYQNRSA-N
MW232.28 g/mol
LogP1.74
Rot. Bonds1

About methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate

methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate (PubChem CID 101369730) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate
PubChem CID101369730
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(C)C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H16O3/c1-14(13(16)17-2)6-5-10(15)11-8-3-4-9(7-8)12(11)14/h3-6,8-9,11-12H,7H2,1-2H3/t8-,9+,11+,12+,14+/m1/s1
InChIKeyDXIDFQLZOSPUAN-NOYZYQNRSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate with MolForge

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Related Compounds

(1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155548236
Methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
CID 14192511
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 163040499
Ethyl 5-oxotricyclo[5.2.1.0<2,6>]deca-3,8-diene-2-carboxylate
CID 4170118
ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
CID 58635903
Methyl 3a-methyl-4-oxo-1,2,3,3a,4,8a-hexahydro-2-azulenecarboxylate
CID 371880
(4R,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 145924796
Ethyl 7-methyl-9-oxospiro[4.5]dec-7-ene-6-carboxylate
CID 68724534
methyl 2-[2-methyl-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 151386030
Methyl 3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-2-carboxylate
CID 12641722
Ethyl (1s,4r)-2-(7,7-dimethyl-4-vinylbicyclo-[2.2.1]hept-2-en-2-yl)-2-oxoacetate
CID 12989625

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate?
The IUPAC name of methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate (CID 101369730) is methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate is COC(=O)[C@@]1(C)C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate?
The InChIKey is DXIDFQLZOSPUAN-NOYZYQNRSA-N. The full InChI is InChI=1S/C14H16O3/c1-14(13(16)17-2)6-5-10(15)11-8-3-4-9(7-8)12(11)14/h3-6,8-9,11-12H,7H2,1-2H3/t8-,9+,11+,12+,14+/m1/s1.
What are the key properties of methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate?
methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,7R,8S)-3-methyl-6-oxotricyclo[6.2.1.02,7]undeca-4,9-diene-3-carboxylate is sourced from PubChem (CID 101369730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).