(2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene

C17H8Cl12 — CID 99649825

IUPAC(2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@@H]3C4CC([C@H]3[C@@]1(Cl)C2(Cl)Cl)[C@@H]1[C@H]4[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C17H8Cl12/c18-8-10(20)14(24)6-3-1-2(4(6)12(8,22)16(14,26)27)5-7(3)15(25)11(21)9(19)13(5,23)17(15,28)29/h2-7H,1H2/t2?,3?,4-,5-,6-,7+,12+,13+,14+,15-/m1/s1
InChIKeyWSEXCYJMFQVEIN-YSUJLZRGSA-N
MW637.69 g/mol
LogP8.79
Rot. Bonds

About (2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene

(2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene (PubChem CID 99649825) has the molecular formula C17H8Cl12 and a molecular weight of 637.69 g/mol. Its IUPAC name is (2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene.

Molecular Properties

Compound Name(2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene
PubChem CID99649825
Molecular FormulaC17H8Cl12
Molecular Weight637.69 g/mol
Exact Mass631.69
IUPAC Name(2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@@H]3C4CC([C@H]3[C@@]1(Cl)C2(Cl)Cl)[C@@H]1[C@H]4[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C17H8Cl12/c18-8-10(20)14(24)6-3-1-2(4(6)12(8,22)16(14,26)27)5-7(3)15(25)11(21)9(19)13(5,23)17(15,28)29/h2-7H,1H2/t2?,3?,4-,5-,6-,7+,12+,13+,14+,15-/m1/s1
InChIKeyWSEXCYJMFQVEIN-YSUJLZRGSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 58.79
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'}

Analyze (2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene?
The IUPAC name of (2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene (CID 99649825) is (2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene.
What is the SMILES notation for (2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene?
The canonical SMILES for (2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene is ClC1=C(Cl)[C@@]2(Cl)[C@@H]3C4CC([C@H]3[C@@]1(Cl)C2(Cl)Cl)[C@@H]1[C@H]4[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene?
The InChIKey is WSEXCYJMFQVEIN-YSUJLZRGSA-N. The full InChI is InChI=1S/C17H8Cl12/c18-8-10(20)14(24)6-3-1-2(4(6)12(8,22)16(14,26)27)5-7(3)15(25)11(21)9(19)13(5,23)17(15,28)29/h2-7H,1H2/t2?,3?,4-,5-,6-,7+,12+,13+,14+,15-/m1/s1.
What are the key properties of (2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene?
(2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene has a molecular weight of 637.69 g/mol, XLogP of 8.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene is sourced from PubChem (CID 99649825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).