(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene

C13H16Cl6O — CID 10834875

IUPAC(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene
SMILESCOC(C)(C)[C@H](C)[C@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H16Cl6O/c1-6(10(2,3)20-4)7-5-11(16)8(14)9(15)12(7,17)13(11,18)19/h6-7H,5H2,1-4H3/t6-,7-,11-,12+/m1/s1
InChIKeyOETYJUBFGROUJV-ONAGUOBHSA-N
MW400.99 g/mol
LogP5.90
Rot. Bonds3

About (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene

(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene (PubChem CID 10834875) has the molecular formula C13H16Cl6O and a molecular weight of 400.99 g/mol. Its IUPAC name is (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene
PubChem CID10834875
Molecular FormulaC13H16Cl6O
Molecular Weight400.99 g/mol
Exact Mass397.93
IUPAC Name(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene
SMILESCOC(C)(C)[C@H](C)[C@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H16Cl6O/c1-6(10(2,3)20-4)7-5-11(16)8(14)9(15)12(7,17)13(11,18)19/h6-7H,5H2,1-4H3/t6-,7-,11-,12+/m1/s1
InChIKeyOETYJUBFGROUJV-ONAGUOBHSA-N
XLogP5.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.99
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene (CID 10834875) is (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene is COC(C)(C)[C@H](C)[C@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is OETYJUBFGROUJV-ONAGUOBHSA-N. The full InChI is InChI=1S/C13H16Cl6O/c1-6(10(2,3)20-4)7-5-11(16)8(14)9(15)12(7,17)13(11,18)19/h6-7H,5H2,1-4H3/t6-,7-,11-,12+/m1/s1.
What are the key properties of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene?
(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 400.99 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 10834875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).