methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate

C12H14O3 — CID 10726957

IUPACmethyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate
SMILESCOC(=O)[C@@]12CCCC=C1[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C12H14O3/c1-14-11(13)12-7-3-2-4-8(12)9-5-6-10(12)15-9/h4-6,9-10H,2-3,7H2,1H3/t9-,10+,12-/m0/s1
InChIKeyVSZXRTPGONOLKE-UMNHJUIQSA-N
MW206.24 g/mol
LogP1.59
Rot. Bonds1

About methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate

methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate (PubChem CID 10726957) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate
PubChem CID10726957
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate
SMILESCOC(=O)[C@@]12CCCC=C1[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C12H14O3/c1-14-11(13)12-7-3-2-4-8(12)9-5-6-10(12)15-9/h4-6,9-10H,2-3,7H2,1H3/t9-,10+,12-/m0/s1
InChIKeyVSZXRTPGONOLKE-UMNHJUIQSA-N
XLogP1.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
CID 15313020
dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate
CID 15419397
methyl 1-(cyclopenten-1-yl)cyclopentane-1-carboxylate
CID 11819967
methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate
CID 12036758
methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 90383829
methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate
CID 11337252
methyl (1R,3aS,6aR)-1-(4-methoxyphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135068541
methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165666
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
dimethyl (1R)-bicyclo[4.4.1]undeca-5,7,9-triene-2,2-dicarboxylate
CID 102486519
1-(1-carboxy-2-methylcyclohex-2-ene-1-carbonyl)oxycarbonyl-2-methylcyclohex-2-ene-1-carboxylic acid
CID 87123043

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate?
The IUPAC name of methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate (CID 10726957) is methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate is COC(=O)[C@@]12CCCC=C1[C@@H]1C=C[C@H]2O1.
What is the InChIKey of methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate?
The InChIKey is VSZXRTPGONOLKE-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H14O3/c1-14-11(13)12-7-3-2-4-8(12)9-5-6-10(12)15-9/h4-6,9-10H,2-3,7H2,1H3/t9-,10+,12-/m0/s1.
What are the key properties of methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate?
methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,8S)-11-oxatricyclo[6.2.1.02,7]undeca-6,9-diene-2-carboxylate is sourced from PubChem (CID 10726957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).