dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate

C21H28O5 — CID 162420036

IUPACdimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate
SMILESCOC(=O)[C@]12C=C[C@](C(=O)OC)(CC1)[C@H]1C(=O)C[C@H](CCC=C(C)C)[C@H]12
InChIInChI=1S/C21H28O5/c1-13(2)6-5-7-14-12-15(22)17-16(14)20(18(23)25-3)8-10-21(17,11-9-20)19(24)26-4/h6,8,10,14,16-17H,5,7,9,11-12H2,1-4H3/t14-,16+,17-,20+,21-/m0/s1
InChIKeyIAXAKQAPTVQBEJ-QWJPLJMASA-N
MW360.45 g/mol
LogP3.24
Rot. Bonds5

About dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate

dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate (PubChem CID 162420036) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate
PubChem CID162420036
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namedimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate
SMILESCOC(=O)[C@]12C=C[C@](C(=O)OC)(CC1)[C@H]1C(=O)C[C@H](CCC=C(C)C)[C@H]12
InChIInChI=1S/C21H28O5/c1-13(2)6-5-7-14-12-15(22)17-16(14)20(18(23)25-3)8-10-21(17,11-9-20)19(24)26-4/h6,8,10,14,16-17H,5,7,9,11-12H2,1-4H3/t14-,16+,17-,20+,21-/m0/s1
InChIKeyIAXAKQAPTVQBEJ-QWJPLJMASA-N
XLogP3.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate with MolForge

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Related Compounds

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CID 127027698
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dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate
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trimethyl (1aR,1bR,2R,5S,5aS,6aS)-1a,3-dihexadecyl-6-oxo-1b,2,5,5a-tetrahydro-1H-cyclopropa[a]indene-2,5,6a-tricarboxylate
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Ganodernoid C
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate (CID 162420036) is dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate is COC(=O)[C@]12C=C[C@](C(=O)OC)(CC1)[C@H]1C(=O)C[C@H](CCC=C(C)C)[C@H]12.
What is the InChIKey of dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate?
The InChIKey is IAXAKQAPTVQBEJ-QWJPLJMASA-N. The full InChI is InChI=1S/C21H28O5/c1-13(2)6-5-7-14-12-15(22)17-16(14)20(18(23)25-3)8-10-21(17,11-9-20)19(24)26-4/h6,8,10,14,16-17H,5,7,9,11-12H2,1-4H3/t14-,16+,17-,20+,21-/m0/s1.
What are the key properties of dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate?
dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3S,6S,7R)-3-(4-methylpent-3-enyl)-5-oxotricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate is sourced from PubChem (CID 162420036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).