dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate

C14H18O4 — CID 13426378

IUPACdimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate
SMILESCOC(=O)[C@]12CCC[C@@]1(C(=O)OC)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H18O4/c1-17-11(15)13-6-3-7-14(13,12(16)18-2)10-5-4-9(13)8-10/h4-5,9-10H,3,6-8H2,1-2H3/t9-,10+,13+,14-
InChIKeyBZBAFMOSRYRXOU-DHPDLVEQSA-N
MW250.29 g/mol
LogP1.70
Rot. Bonds2

About dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate

dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate (PubChem CID 13426378) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate
PubChem CID13426378
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate
SMILESCOC(=O)[C@]12CCC[C@@]1(C(=O)OC)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H18O4/c1-17-11(15)13-6-3-7-14(13,12(16)18-2)10-5-4-9(13)8-10/h4-5,9-10H,3,6-8H2,1-2H3/t9-,10+,13+,14-
InChIKeyBZBAFMOSRYRXOU-DHPDLVEQSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate (CID 13426378) is dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate is COC(=O)[C@]12CCC[C@@]1(C(=O)OC)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate?
The InChIKey is BZBAFMOSRYRXOU-DHPDLVEQSA-N. The full InChI is InChI=1S/C14H18O4/c1-17-11(15)13-6-3-7-14(13,12(16)18-2)10-5-4-9(13)8-10/h4-5,9-10H,3,6-8H2,1-2H3/t9-,10+,13+,14-.
What are the key properties of dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate?
dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate is sourced from PubChem (CID 13426378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).