(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene

C16H14Cl6O2 — CID 10503747

IUPAC(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene
SMILESCOc1ccc(O[C@@H](C)[C@H]2C[C@@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)cc1
InChIInChI=1S/C16H14Cl6O2/c1-8(24-10-5-3-9(23-2)4-6-10)11-7-14(19)12(17)13(18)15(11,20)16(14,21)22/h3-6,8,11H,7H2,1-2H3/t8-,11+,14+,15-/m0/s1
InChIKeyUJAWMSCVDNMJEO-ATLFLLQCSA-N
MW451.00 g/mol
LogP6.31
Rot. Bonds4

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

(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 10503747) has the molecular formula C16H14Cl6O2 and a molecular weight of 451.00 g/mol. Its IUPAC name is (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene
PubChem CID10503747
Molecular FormulaC16H14Cl6O2
Molecular Weight451.00 g/mol
Exact Mass447.91
IUPAC Name(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene
SMILESCOc1ccc(O[C@@H](C)[C@H]2C[C@@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)cc1
InChIInChI=1S/C16H14Cl6O2/c1-8(24-10-5-3-9(23-2)4-6-10)11-7-14(19)12(17)13(18)15(11,20)16(14,21)22/h3-6,8,11H,7H2,1-2H3/t8-,11+,14+,15-/m0/s1
InChIKeyUJAWMSCVDNMJEO-ATLFLLQCSA-N
XLogP6.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.00
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene (CID 10503747) is (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene is COc1ccc(O[C@@H](C)[C@H]2C[C@@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)cc1.
What is the InChIKey of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is UJAWMSCVDNMJEO-ATLFLLQCSA-N. The full InChI is InChI=1S/C16H14Cl6O2/c1-8(24-10-5-3-9(23-2)4-6-10)11-7-14(19)12(17)13(18)15(11,20)16(14,21)22/h3-6,8,11H,7H2,1-2H3/t8-,11+,14+,15-/m0/s1.
What are the key properties of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene?
(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 451.00 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 10503747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).