(4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione

C14H12Cl4O5 — CID 2778149

IUPAC(4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C(=O)[C@]3(C)O[C@@H]3C(=O)C12
InChIInChI=1S/C14H12Cl4O5/c1-11-9(20)5-4(6(19)10(11)23-11)12(17)7(15)8(16)13(5,18)14(12,21-2)22-3/h4-5,10H,1-3H3/t4?,5?,10-,11+,12?,13?/m1/s1
InChIKeyTZDGPAORZKZPBB-JWSVMWLNSA-N
MW402.06 g/mol
LogP2.19
Rot. Bonds2

About (4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione

(4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione (PubChem CID 2778149) has the molecular formula C14H12Cl4O5 and a molecular weight of 402.06 g/mol. Its IUPAC name is (4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione.

Molecular Properties

Compound Name(4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
PubChem CID2778149
Molecular FormulaC14H12Cl4O5
Molecular Weight402.06 g/mol
Exact Mass399.94
IUPAC Name(4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C(=O)[C@]3(C)O[C@@H]3C(=O)C12
InChIInChI=1S/C14H12Cl4O5/c1-11-9(20)5-4(6(19)10(11)23-11)12(17)7(15)8(16)13(5,18)14(12,21-2)22-3/h4-5,10H,1-3H3/t4?,5?,10-,11+,12?,13?/m1/s1
InChIKeyTZDGPAORZKZPBB-JWSVMWLNSA-N
XLogP2.19
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.06
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 3743305
3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione
CID 23264610
1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5250870
(1S,4S,5R,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98550713
(1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98172672
(1R,4R,5S,6R)-5,6-dibromo-1,2,3,4-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98519523
[(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate
CID 10874172
(1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98418658
(1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98180106
(1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene
CID 98519789
(1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione
CID 12989970
11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene
CID 134122073

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione?
The IUPAC name of (4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione (CID 2778149) is (4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione.
What is the SMILES notation for (4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione?
The canonical SMILES for (4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione is COC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C(=O)[C@]3(C)O[C@@H]3C(=O)C12.
What is the InChIKey of (4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione?
The InChIKey is TZDGPAORZKZPBB-JWSVMWLNSA-N. The full InChI is InChI=1S/C14H12Cl4O5/c1-11-9(20)5-4(6(19)10(11)23-11)12(17)7(15)8(16)13(5,18)14(12,21-2)22-3/h4-5,10H,1-3H3/t4?,5?,10-,11+,12?,13?/m1/s1.
What are the key properties of (4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione?
(4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione has a molecular weight of 402.06 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-1,9,10,11-tetrachloro-12,12-dimethoxy-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione is sourced from PubChem (CID 2778149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).