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

C14H12Cl4O4 — CID 124720136

IUPAC(1R,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[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@]2(Cl)[C@@]2(Cl)[C@@]4(C)C(=O)[C@@H]3[C@]12Cl
InChIInChI=1S/C14H12Cl4O4/c1-9-7-6(19)4-5(8(9)20)11(16)13(9,18)12(7,17)10(4,15)14(11,21-2)22-3/h4-5,7H,1-3H3/t4-,5+,7+,9+,10+,11+,12+,13+/m0/s1
InChIKeyIYKMPUJZXOUTKN-KECVYFHOSA-N
MW386.06 g/mol
LogP1.95
Rot. Bonds2

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

(1R,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione (PubChem CID 124720136) has the molecular formula C14H12Cl4O4 and a molecular weight of 386.06 g/mol. Its IUPAC name is (1R,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione.

Molecular Properties

Compound Name(1R,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
PubChem CID124720136
Molecular FormulaC14H12Cl4O4
Molecular Weight386.06 g/mol
Exact Mass383.95
IUPAC Name(1R,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[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@]2(Cl)[C@@]2(Cl)[C@@]4(C)C(=O)[C@@H]3[C@]12Cl
InChIInChI=1S/C14H12Cl4O4/c1-9-7-6(19)4-5(8(9)20)11(16)13(9,18)12(7,17)10(4,15)14(11,21-2)22-3/h4-5,7H,1-3H3/t4-,5+,7+,9+,10+,11+,12+,13+/m0/s1
InChIKeyIYKMPUJZXOUTKN-KECVYFHOSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.06
LogP ≤ 51.95
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,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[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,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The IUPAC name of (1R,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione (CID 124720136) is (1R,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione.
What is the SMILES notation for (1R,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The canonical SMILES for (1R,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[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@]2(Cl)[C@@]2(Cl)[C@@]4(C)C(=O)[C@@H]3[C@]12Cl.
What is the InChIKey of (1R,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The InChIKey is IYKMPUJZXOUTKN-KECVYFHOSA-N. The full InChI is InChI=1S/C14H12Cl4O4/c1-9-7-6(19)4-5(8(9)20)11(16)13(9,18)12(7,17)10(4,15)14(11,21-2)22-3/h4-5,7H,1-3H3/t4-,5+,7+,9+,10+,11+,12+,13+/m0/s1.
What are the key properties of (1R,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
(1R,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione has a molecular weight of 386.06 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S,6R,7S,9S,10R)-2,3,5,6-tetrachloro-4,4-dimethoxy-1-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione is sourced from PubChem (CID 124720136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).