(1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene

C20H22Cl4 — CID 15351278

IUPAC(1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene
SMILES[2H][C@@H]1[C@H]([2H])[C@@H]2CC[C@H]1[C@H]1[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C20H22Cl4/c21-17-18(22)20(24)14-10-2-1-9(3-4-10)13(14)19(17,23)15-11-5-7-12(8-6-11)16(15)20/h1-2,9-16H,3-8H2/t9-,10+,11-,12+,13-,14+,15+,16-,19+,20-/i5D,7D/t5-,7+,9-,10+,11+,12-,13-,14+,15+,16-,19+,20-
InChIKeyBBTMBPSVBBFVEL-UHMGWNSLSA-N
MW406.22 g/mol
LogP6.54
Rot. Bonds

About (1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene

(1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene (PubChem CID 15351278) has the molecular formula C20H22Cl4 and a molecular weight of 406.22 g/mol. Its IUPAC name is (1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene.

Molecular Properties

Compound Name(1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene
PubChem CID15351278
Molecular FormulaC20H22Cl4
Molecular Weight406.22 g/mol
Exact Mass404.06
IUPAC Name(1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene
SMILES[2H][C@@H]1[C@H]([2H])[C@@H]2CC[C@H]1[C@H]1[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C20H22Cl4/c21-17-18(22)20(24)14-10-2-1-9(3-4-10)13(14)19(17,23)15-11-5-7-12(8-6-11)16(15)20/h1-2,9-16H,3-8H2/t9-,10+,11-,12+,13-,14+,15+,16-,19+,20-/i5D,7D/t5-,7+,9-,10+,11+,12-,13-,14+,15+,16-,19+,20-
InChIKeyBBTMBPSVBBFVEL-UHMGWNSLSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.22
LogP ≤ 56.54
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 (1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene?
The IUPAC name of (1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene (CID 15351278) is (1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene.
What is the SMILES notation for (1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene?
The canonical SMILES for (1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene is [2H][C@@H]1[C@H]([2H])[C@@H]2CC[C@H]1[C@H]1[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene?
The InChIKey is BBTMBPSVBBFVEL-UHMGWNSLSA-N. The full InChI is InChI=1S/C20H22Cl4/c21-17-18(22)20(24)14-10-2-1-9(3-4-10)13(14)19(17,23)15-11-5-7-12(8-6-11)16(15)20/h1-2,9-16H,3-8H2/t9-,10+,11-,12+,13-,14+,15+,16-,19+,20-/i5D,7D/t5-,7+,9-,10+,11+,12-,13-,14+,15+,16-,19+,20-.
What are the key properties of (1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene?
(1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene has a molecular weight of 406.22 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene is sourced from PubChem (CID 15351278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).