(2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene

C15H22O2 — CID 162403814

IUPAC(2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene
SMILESCOC1(OC)C2C=CC1[C@@H]1CC/C=C\CC[C@H]21
InChIInChI=1S/C15H22O2/c1-16-15(17-2)13-9-10-14(15)12-8-6-4-3-5-7-11(12)13/h3-4,9-14H,5-8H2,1-2H3/b4-3-/t11-,12+,13?,14?
InChIKeyZPZPJZUVCQOQMD-UGEREAELSA-N
MW234.34 g/mol
LogP3.15
Rot. Bonds2

About (2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene

(2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene (PubChem CID 162403814) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene.

Molecular Properties

Compound Name(2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene
PubChem CID162403814
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene
SMILESCOC1(OC)C2C=CC1[C@@H]1CC/C=C\CC[C@H]21
InChIInChI=1S/C15H22O2/c1-16-15(17-2)13-9-10-14(15)12-8-6-4-3-5-7-11(12)13/h3-4,9-14H,5-8H2,1-2H3/b4-3-/t11-,12+,13?,14?
InChIKeyZPZPJZUVCQOQMD-UGEREAELSA-N
XLogP3.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene?
The IUPAC name of (2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene (CID 162403814) is (2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene.
What is the SMILES notation for (2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene?
The canonical SMILES for (2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene is COC1(OC)C2C=CC1[C@@H]1CC/C=C\CC[C@H]21.
What is the InChIKey of (2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene?
The InChIKey is ZPZPJZUVCQOQMD-UGEREAELSA-N. The full InChI is InChI=1S/C15H22O2/c1-16-15(17-2)13-9-10-14(15)12-8-6-4-3-5-7-11(12)13/h3-4,9-14H,5-8H2,1-2H3/b4-3-/t11-,12+,13?,14?.
What are the key properties of (2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene?
(2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene has a molecular weight of 234.34 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene is sourced from PubChem (CID 162403814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).