dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate

C15H20O5 — CID 101409336

IUPACdimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C[C@@H]3CC[C@@](C)(O3)[C@@H]2C1
InChIInChI=1S/C15H20O5/c1-14-5-4-10(20-14)6-9-7-15(8-11(9)14,12(16)18-2)13(17)19-3/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11+,14+/m0/s1
InChIKeyVDRDODKKAQQGHM-MISXGVKJSA-N
MW280.32 g/mol
LogP1.61
Rot. Bonds2

About dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate

dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate (PubChem CID 101409336) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
PubChem CID101409336
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C[C@@H]3CC[C@@](C)(O3)[C@@H]2C1
InChIInChI=1S/C15H20O5/c1-14-5-4-10(20-14)6-9-7-15(8-11(9)14,12(16)18-2)13(17)19-3/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11+,14+/m0/s1
InChIKeyVDRDODKKAQQGHM-MISXGVKJSA-N
XLogP1.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.61
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

ethyl (7R,10S)-7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylate
CID 91207096
dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
CID 11957799
methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate
CID 25052808
methyl (4S,9R,10S,14R,16S)-6-methyl-2,8,11-trioxo-3-oxatetracyclo[7.6.1.04,16.010,14]hexadeca-1(15),6-diene-10-carboxylate
CID 101800817
dimethyl (4S)-3-methylidene-4-[(2S)-2-methyloxolan-2-yl]cyclopentane-1,1-dicarboxylate
CID 102180156
diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
CID 102286659
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 (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate
CID 134961489
methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979334
dimethyl (3S)-3-[(2S)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135005698
dimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135006371

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate (CID 101409336) is dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C[C@@H]3CC[C@@](C)(O3)[C@@H]2C1.
What is the InChIKey of dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate?
The InChIKey is VDRDODKKAQQGHM-MISXGVKJSA-N. The full InChI is InChI=1S/C15H20O5/c1-14-5-4-10(20-14)6-9-7-15(8-11(9)14,12(16)18-2)13(17)19-3/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11+,14+/m0/s1.
What are the key properties of dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate?
dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate is sourced from PubChem (CID 101409336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).