dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate

C17H24O5 — CID 134979875

IUPACdimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2O[C@H](C(C)=C3CC(C)(C)C[C@H]32)[C@H]1C(=O)OC
InChIInChI=1S/C17H24O5/c1-8-9-6-17(2,3)7-10(9)14-12(16(19)21-5)11(13(8)22-14)15(18)20-4/h10-14H,6-7H2,1-5H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyDFBDQIKNPOFTPL-ITGHMWBKSA-N
MW308.37 g/mol
LogP2.10
Rot. Bonds2

About dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate

dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate (PubChem CID 134979875) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate
PubChem CID134979875
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namedimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2O[C@H](C(C)=C3CC(C)(C)C[C@H]32)[C@H]1C(=O)OC
InChIInChI=1S/C17H24O5/c1-8-9-6-17(2,3)7-10(9)14-12(16(19)21-5)11(13(8)22-14)15(18)20-4/h10-14H,6-7H2,1-5H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyDFBDQIKNPOFTPL-ITGHMWBKSA-N
XLogP2.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate with MolForge

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Related Compounds

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Rufuslactone
CID 85085974
(1R,2R,7S,8S,9S,14R)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione
CID 139038577
(1R,8R,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one
CID 9992208
dimethyl (1S,2R,6S,8S,9S,10R)-4,4-dimethyl-7-methylidene-11-oxatricyclo[6.2.1.02,6]undecane-9,10-dicarboxylate
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methyl (3aS,8bR)-2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 145548362
diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate
CID 134961489
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(1S,2S,7S,8R,9R,14S)-3,7,10,14-tetramethyl-16,18-dioxapentacyclo[7.5.2.22,8.01,11.04,8]octadeca-3,10-diene-15,17-dione
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate (CID 134979875) is dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate is COC(=O)[C@H]1[C@H]2O[C@H](C(C)=C3CC(C)(C)C[C@H]32)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate?
The InChIKey is DFBDQIKNPOFTPL-ITGHMWBKSA-N. The full InChI is InChI=1S/C17H24O5/c1-8-9-6-17(2,3)7-10(9)14-12(16(19)21-5)11(13(8)22-14)15(18)20-4/h10-14H,6-7H2,1-5H3/t10-,11+,12-,13-,14+/m1/s1.
What are the key properties of dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate?
dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate is sourced from PubChem (CID 134979875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).