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

C25H28Cl8O4 — CID 99653713

IUPAC(2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene
SMILESCCOC1(OCC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C3CC([C@H]12)[C@@H]1[C@H]3[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(OCC)OCC
InChIInChI=1S/C25H28Cl8O4/c1-5-34-24(35-6-2)20(30)12-10-9-11(13(12)21(24,31)17(27)16(20)26)15-14(10)22(32)18(28)19(29)23(15,33)25(22,36-7-3)37-8-4/h10-15H,5-9H2,1-4H3/t10?,11?,12-,13-,14-,15+,20+,21+,22-,23+/m1/s1
InChIKeyJVFOFRUUBFJFSK-GRRSMQCKSA-N
MW676.12 g/mol
LogP7.98
Rot. Bonds8

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

(2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene (PubChem CID 99653713) has the molecular formula C25H28Cl8O4 and a molecular weight of 676.12 g/mol. Its IUPAC name is (2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene.

Molecular Properties

Compound Name(2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene
PubChem CID99653713
Molecular FormulaC25H28Cl8O4
Molecular Weight676.12 g/mol
Exact Mass671.95
IUPAC Name(2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene
SMILESCCOC1(OCC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C3CC([C@H]12)[C@@H]1[C@H]3[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(OCC)OCC
InChIInChI=1S/C25H28Cl8O4/c1-5-34-24(35-6-2)20(30)12-10-9-11(13(12)21(24,31)17(27)16(20)26)15-14(10)22(32)18(28)19(29)23(15,33)25(22,36-7-3)37-8-4/h10-15H,5-9H2,1-4H3/t10?,11?,12-,13-,14-,15+,20+,21+,22-,23+/m1/s1
InChIKeyJVFOFRUUBFJFSK-GRRSMQCKSA-N
XLogP7.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.12
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[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 (2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene?
The IUPAC name of (2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene (CID 99653713) is (2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene.
What is the SMILES notation for (2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene?
The canonical SMILES for (2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene is CCOC1(OCC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C3CC([C@H]12)[C@@H]1[C@H]3[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(OCC)OCC.
What is the InChIKey of (2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene?
The InChIKey is JVFOFRUUBFJFSK-GRRSMQCKSA-N. The full InChI is InChI=1S/C25H28Cl8O4/c1-5-34-24(35-6-2)20(30)12-10-9-11(13(12)21(24,31)17(27)16(20)26)15-14(10)22(32)18(28)19(29)23(15,33)25(22,36-7-3)37-8-4/h10-15H,5-9H2,1-4H3/t10?,11?,12-,13-,14-,15+,20+,21+,22-,23+/m1/s1.
What are the key properties of (2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene?
(2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene has a molecular weight of 676.12 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R,7R,9S,10R,13S,14R)-3,4,5,6,10,11,12,13-octachloro-16,16,17,17-tetraethoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene is sourced from PubChem (CID 99653713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).