(1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione

C13H10Cl4O4 — CID 98044432

IUPAC(1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
SMILESCOC1(OC)[C@]2(Cl)[C@@H]3C(=O)[C@H]4[C@H]5C(=O)[C@H]3[C@@]1(Cl)[C@]5(Cl)[C@]42Cl
InChIInChI=1S/C13H10Cl4O4/c1-20-13(21-2)11(16)5-6-8(19)4-3(7(5)18)9(11,14)10(4,15)12(6,13)17/h3-6H,1-2H3/t3-,4+,5-,6-,9+,10+,11+,12-/m0/s1
InChIKeyIXQXXDRHGCNCJI-FPGBLYDUSA-N
MW372.03 g/mol
LogP1.56
Rot. Bonds2

About (1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione

(1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione (PubChem CID 98044432) has the molecular formula C13H10Cl4O4 and a molecular weight of 372.03 g/mol. Its IUPAC name is (1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione.

Molecular Properties

Compound Name(1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
PubChem CID98044432
Molecular FormulaC13H10Cl4O4
Molecular Weight372.03 g/mol
Exact Mass369.93
IUPAC Name(1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
SMILESCOC1(OC)[C@]2(Cl)[C@@H]3C(=O)[C@H]4[C@H]5C(=O)[C@H]3[C@@]1(Cl)[C@]5(Cl)[C@]42Cl
InChIInChI=1S/C13H10Cl4O4/c1-20-13(21-2)11(16)5-6-8(19)4-3(7(5)18)9(11,14)10(4,15)12(6,13)17/h3-6H,1-2H3/t3-,4+,5-,6-,9+,10+,11+,12-/m0/s1
InChIKeyIXQXXDRHGCNCJI-FPGBLYDUSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.03
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The IUPAC name of (1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione (CID 98044432) is (1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione.
What is the SMILES notation for (1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The canonical SMILES for (1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione is COC1(OC)[C@]2(Cl)[C@@H]3C(=O)[C@H]4[C@H]5C(=O)[C@H]3[C@@]1(Cl)[C@]5(Cl)[C@]42Cl.
What is the InChIKey of (1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The InChIKey is IXQXXDRHGCNCJI-FPGBLYDUSA-N. The full InChI is InChI=1S/C13H10Cl4O4/c1-20-13(21-2)11(16)5-6-8(19)4-3(7(5)18)9(11,14)10(4,15)12(6,13)17/h3-6H,1-2H3/t3-,4+,5-,6-,9+,10+,11+,12-/m0/s1.
What are the key properties of (1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
(1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione has a molecular weight of 372.03 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione is sourced from PubChem (CID 98044432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).