diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate

C17H22O5 — CID 102286659

IUPACdiethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2C=C(C)[C@@H]3C=C[C@@]2(C1)O3
InChIInChI=1S/C17H22O5/c1-4-20-14(18)16(15(19)21-5-2)9-12-8-11(3)13-6-7-17(12,10-16)22-13/h6-8,12-13H,4-5,9-10H2,1-3H3/t12-,13+,17+/m1/s1
InChIKeyCZPIGVCAMSRSTA-IGCXYCKISA-N
MW306.36 g/mol
LogP2.16
Rot. Bonds4

About diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate

diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate (PubChem CID 102286659) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
PubChem CID102286659
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namediethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2C=C(C)[C@@H]3C=C[C@@]2(C1)O3
InChIInChI=1S/C17H22O5/c1-4-20-14(18)16(15(19)21-5-2)9-12-8-11(3)13-6-7-17(12,10-16)22-13/h6-8,12-13H,4-5,9-10H2,1-3H3/t12-,13+,17+/m1/s1
InChIKeyCZPIGVCAMSRSTA-IGCXYCKISA-N
XLogP2.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
CID 101409336
diethyl (1R,5S,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
CID 102286662
dimethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 134942099
diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate
CID 135009911
diethyl (1R,7S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate
CID 135061332
diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate
CID 135062565
diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 139115708
3-O-ethyl 2-O-hexyl 7,7-dimethyl-1-prop-2-enoyloxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 174711302
trimethyl (3S,4aR,7aR,8S,8aS)-3-propan-2-yl-1,3,4a,5,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-6,6,8-tricarboxylate
CID 12134249
dimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 24854221
diethyl (1R,2R,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 25187377
diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 25187937

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate?
The IUPAC name of diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate (CID 102286659) is diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H]2C=C(C)[C@@H]3C=C[C@@]2(C1)O3.
What is the InChIKey of diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate?
The InChIKey is CZPIGVCAMSRSTA-IGCXYCKISA-N. The full InChI is InChI=1S/C17H22O5/c1-4-20-14(18)16(15(19)21-5-2)9-12-8-11(3)13-6-7-17(12,10-16)22-13/h6-8,12-13H,4-5,9-10H2,1-3H3/t12-,13+,17+/m1/s1.
What are the key properties of diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate?
diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate is sourced from PubChem (CID 102286659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).