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

C18H26O5 — CID 11957799

IUPACdimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C[C@]3(C(C)C)CC[C@@](C)(O3)[C@@H]2C1
InChIInChI=1S/C18H26O5/c1-11(2)18-7-6-16(3,23-18)13-10-17(14(19)21-4,15(20)22-5)8-12(13)9-18/h9,11,13H,6-8,10H2,1-5H3/t13-,16-,18+/m1/s1
InChIKeyVDEDQQMZJBZVQT-QBIMZIAESA-N
MW322.40 g/mol
LogP2.63
Rot. Bonds3

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

dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate (PubChem CID 11957799) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
PubChem CID11957799
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namedimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C[C@]3(C(C)C)CC[C@@](C)(O3)[C@@H]2C1
InChIInChI=1S/C18H26O5/c1-11(2)18-7-6-16(3,23-18)13-10-17(14(19)21-4,15(20)22-5)8-12(13)9-18/h9,11,13H,6-8,10H2,1-5H3/t13-,16-,18+/m1/s1
InChIKeyVDEDQQMZJBZVQT-QBIMZIAESA-N
XLogP2.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.63
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

methyl (1R,4aS,5R,5'R,8aR)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-carboxylate
CID 163036684
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
dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
CID 101409336
dimethyl (1R,2S,5R)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate
CID 101409341
dimethyl (1R,2R,5S)-5-ethoxytricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate
CID 101409343
dimethyl (3S)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 101733780
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
dimethyl (3S)-3-[(2S)-5-ethenyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135006372
dimethyl (1R,2R,5R)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate
CID 135006955
dimethyl (1R,2S,5S)-5-ethoxy-1-methyltricyclo[5.3.0.02,5]dec-6-ene-9,9-dicarboxylate
CID 135007113
diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate
CID 135009911

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate?
The IUPAC name of 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) is dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C[C@]3(C(C)C)CC[C@@](C)(O3)[C@@H]2C1.
What is the InChIKey of dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate?
The InChIKey is VDEDQQMZJBZVQT-QBIMZIAESA-N. The full InChI is InChI=1S/C18H26O5/c1-11(2)18-7-6-16(3,23-18)13-10-17(14(19)21-4,15(20)22-5)8-12(13)9-18/h9,11,13H,6-8,10H2,1-5H3/t13-,16-,18+/m1/s1.
What are the key properties of dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate?
dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate is sourced from PubChem (CID 11957799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).