(1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene

C18H16Cl4O2 — CID 98555477

About (1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene

(1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene (PubChem CID 98555477) has the molecular formula C18H16Cl4O2 and a molecular weight of 406.14 g/mol. Its IUPAC name is (1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene.

Molecular Properties

• Compound Name: (1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
• PubChem CID: 98555477
• Molecular Formula: C18H16Cl4O2
• Molecular Weight: 406.14 g/mol
• Exact Mass: 403.99
• IUPAC Name: (1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
• SMILES: COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@H]1[C@@H]2[C@@H]2C[C@@H]1c1ccccc12
• InChI: InChI=1S/C18H16Cl4O2/c1-23-18(24-2)16(21)12-10-7-11(9-6-4-3-5-8(9)10)13(12)17(18,22)15(20)14(16)19/h3-6,10-13H,7H2,1-2H3/t10-,11-,12-,13+,16-,17+/m1/s1
• InChIKey: WKKQGHSXCFJKSR-POKDXMDSSA-N
• XLogP: 5.16
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.14
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene?

The IUPAC name of (1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene (CID 98555477) is (1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene.

What is the SMILES notation for (1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene?

The canonical SMILES for (1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene is COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@H]1[C@@H]2[C@@H]2C[C@@H]1c1ccccc12.

What is the InChIKey of (1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene?

The InChIKey is WKKQGHSXCFJKSR-POKDXMDSSA-N. The full InChI is InChI=1S/C18H16Cl4O2/c1-23-18(24-2)16(21)12-10-7-11(9-6-4-3-5-8(9)10)13(12)17(18,22)15(20)14(16)19/h3-6,10-13H,7H2,1-2H3/t10-,11-,12-,13+,16-,17+/m1/s1.

What are the key properties of (1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene?

(1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene has a molecular weight of 406.14 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene is sourced from PubChem (CID 98555477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).