dimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate

C18H26O4 — CID 135069996

IUPACdimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate
SMILESC=C[C@@]12CC[C@H]3CCCC[C@]3(CC1(C(=O)OC)C(=O)OC)C2
InChIInChI=1S/C18H26O4/c1-4-17-10-8-13-7-5-6-9-16(13,11-17)12-18(17,14(19)21-2)15(20)22-3/h4,13H,1,5-12H2,2-3H3/t13-,16-,17+/m1/s1
InChIKeyZCZMBUGQBIOBKE-XYPHTWIQSA-N
MW306.40 g/mol
LogP3.26
Rot. Bonds3

About dimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate

dimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate (PubChem CID 135069996) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is dimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate
PubChem CID135069996
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namedimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate
SMILESC=C[C@@]12CC[C@H]3CCCC[C@]3(CC1(C(=O)OC)C(=O)OC)C2
InChIInChI=1S/C18H26O4/c1-4-17-10-8-13-7-5-6-9-16(13,11-17)12-18(17,14(19)21-2)15(20)22-3/h4,13H,1,5-12H2,2-3H3/t13-,16-,17+/m1/s1
InChIKeyZCZMBUGQBIOBKE-XYPHTWIQSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate?
The IUPAC name of dimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate (CID 135069996) is dimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate.
What is the SMILES notation for dimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate?
The canonical SMILES for dimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate is C=C[C@@]12CC[C@H]3CCCC[C@]3(CC1(C(=O)OC)C(=O)OC)C2.
What is the InChIKey of dimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate?
The InChIKey is ZCZMBUGQBIOBKE-XYPHTWIQSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-17-10-8-13-7-5-6-9-16(13,11-17)12-18(17,14(19)21-2)15(20)22-3/h4,13H,1,5-12H2,2-3H3/t13-,16-,17+/m1/s1.
What are the key properties of dimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate?
dimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate is sourced from PubChem (CID 135069996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).