(1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene

C17H16Cl2 — CID 129431343

IUPAC(1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene
SMILESClC1(Cl)[C@@H]2[C@H]3[C@@H]4[C@@H]5[C@H]6C=C[C@H]7[C@H]8[C@H]6[C@@H]4[C@@H]8[C@@H]3[C@H]([C@@H]75)[C@H]21
InChIInChI=1S/C17H16Cl2/c18-17(19)15-13-8-4-2-1-3-5-6(4)10-9(5)11(7(3)8)14(12(10)13)16(15)17/h1-16H/t3-,4-,5-,6-,7+,8-,9+,10+,11+,12+,13-,14-,15+,16+/m0/s1
InChIKeyITLWSALJNRJGFP-KPDYFYEGSA-N
MW291.22 g/mol
LogP3.45
Rot. Bonds

About (1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene

(1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene (PubChem CID 129431343) has the molecular formula C17H16Cl2 and a molecular weight of 291.22 g/mol. Its IUPAC name is (1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene.

Molecular Properties

Compound Name(1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene
PubChem CID129431343
Molecular FormulaC17H16Cl2
Molecular Weight291.22 g/mol
Exact Mass290.06
IUPAC Name(1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene
SMILESClC1(Cl)[C@@H]2[C@H]3[C@@H]4[C@@H]5[C@H]6C=C[C@H]7[C@H]8[C@H]6[C@@H]4[C@@H]8[C@@H]3[C@H]([C@@H]75)[C@H]21
InChIInChI=1S/C17H16Cl2/c18-17(19)15-13-8-4-2-1-3-5-6(4)10-9(5)11(7(3)8)14(12(10)13)16(15)17/h1-16H/t3-,4-,5-,6-,7+,8-,9+,10+,11+,12+,13-,14-,15+,16+/m0/s1
InChIKeyITLWSALJNRJGFP-KPDYFYEGSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene with MolForge

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Related Compounds

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CID 101488483
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5,5,10,10-tetrachlorotricyclo[7.1.0.04,6]deca-2,7-diene
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CID 98556567
(1S,2R,5S,6R,7R,9S)-8,8-dichlorotetracyclo[4.3.1.12,5.07,9]undec-3-ene-10,11-dione
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tetracyclo[5.4.0.02,11.03,6]undeca-4,9-dien-8-ol
CID 130151122
(1R,2S,3R,4S,5R,7R,8R)-3,4,5,6,6,7-hexachloropentacyclo[6.4.0.02,10.03,7.05,9]dodec-11-ene
CID 21116740
(1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane
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1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
CID 15025061

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene?
The IUPAC name of (1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene (CID 129431343) is (1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene.
What is the SMILES notation for (1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene?
The canonical SMILES for (1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene is ClC1(Cl)[C@@H]2[C@H]3[C@@H]4[C@@H]5[C@H]6C=C[C@H]7[C@H]8[C@H]6[C@@H]4[C@@H]8[C@@H]3[C@H]([C@@H]75)[C@H]21.
What is the InChIKey of (1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene?
The InChIKey is ITLWSALJNRJGFP-KPDYFYEGSA-N. The full InChI is InChI=1S/C17H16Cl2/c18-17(19)15-13-8-4-2-1-3-5-6(4)10-9(5)11(7(3)8)14(12(10)13)16(15)17/h1-16H/t3-,4-,5-,6-,7+,8-,9+,10+,11+,12+,13-,14-,15+,16+/m0/s1.
What are the key properties of (1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene?
(1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene has a molecular weight of 291.22 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene is sourced from PubChem (CID 129431343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).