(1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene

C13H14 — CID 101270230

IUPAC(1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene
SMILESC1=C[C@H]2C[C@@H]1C1=C2[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C13H14/c1-2-9-4-3-8(1)12-10-5-6-11(7-10)13(9)12/h1-2,5-6,8-11H,3-4,7H2/t8-,9+,10+,11-
InChIKeyKXFRTFWZPDFRIR-CKIJPRSSSA-N
MW170.26 g/mol
LogP3.08
Rot. Bonds

About (1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene

(1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene (PubChem CID 101270230) has the molecular formula C13H14 and a molecular weight of 170.26 g/mol. Its IUPAC name is (1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene.

Molecular Properties

Compound Name(1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene
PubChem CID101270230
Molecular FormulaC13H14
Molecular Weight170.26 g/mol
Exact Mass170.11
IUPAC Name(1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene
SMILESC1=C[C@H]2C[C@@H]1C1=C2[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C13H14/c1-2-9-4-3-8(1)12-10-5-6-11(7-10)13(9)12/h1-2,5-6,8-11H,3-4,7H2/t8-,9+,10+,11-
InChIKeyKXFRTFWZPDFRIR-CKIJPRSSSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene with MolForge

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Related Compounds

pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione
CID 90482695
(1R,4R)-5,6-dimethylidenebicyclo[2.2.2]oct-2-ene
CID 124556656
(4R)-5,6-dimethylidenebicyclo[2.2.1]hept-2-ene
CID 134964182
(1R,4R)-bicyclo[2.2.1]hept-2-en-7-one
CID 50919073
2-bromo-3-iodobicyclo[2.2.1]hepta-2,5-diene
CID 101050470
(1R,3R,6R,8R,9S,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-2(7),4-diene-10,12-dione
CID 124923051
trimethyl-(3-trimethylsilyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)silane
CID 71362852
(1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
CID 98045467
(1R,4S)-bicyclo[2.2.2]octa-2,5-diene-2,3-dicarbaldehyde
CID 10702135
(1S,5S,9R,12S)-2,4-dioxatetracyclo[7.6.2.05,17.012,16]heptadeca-10,16-diene
CID 10609626
(9E)-9-ethylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene
CID 158207715
(1S,5R,8S,12R)-3,10-dimethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaene
CID 14971118

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene?
The IUPAC name of (1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene (CID 101270230) is (1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene.
What is the SMILES notation for (1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene?
The canonical SMILES for (1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene is C1=C[C@H]2C[C@@H]1C1=C2[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene?
The InChIKey is KXFRTFWZPDFRIR-CKIJPRSSSA-N. The full InChI is InChI=1S/C13H14/c1-2-9-4-3-8(1)12-10-5-6-11(7-10)13(9)12/h1-2,5-6,8-11H,3-4,7H2/t8-,9+,10+,11-.
What are the key properties of (1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene?
(1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene has a molecular weight of 170.26 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,8S)-tetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene is sourced from PubChem (CID 101270230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).