[(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol

C11H14Cl4O3 — CID 22095251

IUPAC[(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C(CO)C2C
InChIInChI=1S/C11H14Cl4O3/c1-5-6(4-16)10(15)8(13)7(12)9(5,14)11(10,17-2)18-3/h5-6,16H,4H2,1-3H3/t5?,6?,9-,10-/m0/s1
InChIKeyFUTGMLKIRMZKMH-IKCWNFIPSA-N
MW336.04 g/mol
LogP2.89
Rot. Bonds3

About [(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol

[(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol (PubChem CID 22095251) has the molecular formula C11H14Cl4O3 and a molecular weight of 336.04 g/mol. Its IUPAC name is [(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol.

Molecular Properties

Compound Name[(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol
PubChem CID22095251
Molecular FormulaC11H14Cl4O3
Molecular Weight336.04 g/mol
Exact Mass333.97
IUPAC Name[(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C(CO)C2C
InChIInChI=1S/C11H14Cl4O3/c1-5-6(4-16)10(15)8(13)7(12)9(5,14)11(10,17-2)18-3/h5-6,16H,4H2,1-3H3/t5?,6?,9-,10-/m0/s1
InChIKeyFUTGMLKIRMZKMH-IKCWNFIPSA-N
XLogP2.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.04
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole
CID 10199444
[(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
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
(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
3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
CID 90487155
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
(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
methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13462419
(1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene
CID 98163475

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The IUPAC name of [(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol (CID 22095251) is [(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol.
What is the SMILES notation for [(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The canonical SMILES for [(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol is COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C(CO)C2C.
What is the InChIKey of [(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The InChIKey is FUTGMLKIRMZKMH-IKCWNFIPSA-N. The full InChI is InChI=1S/C11H14Cl4O3/c1-5-6(4-16)10(15)8(13)7(12)9(5,14)11(10,17-2)18-3/h5-6,16H,4H2,1-3H3/t5?,6?,9-,10-/m0/s1.
What are the key properties of [(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol?
[(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol has a molecular weight of 336.04 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol is sourced from PubChem (CID 22095251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).