(1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C12H15Cl — CID 98505466

IUPAC(1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCl[C@H]1C[C@@H]2C[C@H]1[C@@H]1[C@@H]2[C@H]2C=C[C@H]1C2
InChIInChI=1S/C12H15Cl/c13-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-12H,3-5H2/t6-,7-,8-,9+,10-,11+,12+/m0/s1
InChIKeyJAUWSFRBDNDALH-AMDVPWGISA-N
MW194.70 g/mol
LogP3.07
Rot. Bonds

About (1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene

(1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 98505466) has the molecular formula C12H15Cl and a molecular weight of 194.70 g/mol. Its IUPAC name is (1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name(1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID98505466
Molecular FormulaC12H15Cl
Molecular Weight194.70 g/mol
Exact Mass194.09
IUPAC Name(1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCl[C@H]1C[C@@H]2C[C@H]1[C@@H]1[C@@H]2[C@H]2C=C[C@H]1C2
InChIInChI=1S/C12H15Cl/c13-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-12H,3-5H2/t6-,7-,8-,9+,10-,11+,12+/m0/s1
InChIKeyJAUWSFRBDNDALH-AMDVPWGISA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.70
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol
CID 88871327
9-cyclooctyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172816215
9-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 58779442
(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde
CID 130969396
(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 177458663
tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
CID 521932
9-cyclopentyloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172688740
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139698198
9-but-1-en-2-yltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 123420244
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of (1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 98505466) is (1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for (1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for (1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene is Cl[C@H]1C[C@@H]2C[C@H]1[C@@H]1[C@@H]2[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is JAUWSFRBDNDALH-AMDVPWGISA-N. The full InChI is InChI=1S/C12H15Cl/c13-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-12H,3-5H2/t6-,7-,8-,9+,10-,11+,12+/m0/s1.
What are the key properties of (1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
(1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 194.70 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 98505466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).