(1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane

C20H28Cl2O2 — CID 70442716

IUPAC(1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane
SMILESCCCCCC[C@@]12CC[C@@](C)(O1)[C@@H](OCc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C20H28Cl2O2/c1-3-4-5-6-9-20-11-10-19(2,24-20)18(13-20)23-14-15-7-8-16(21)12-17(15)22/h7-8,12,18H,3-6,9-11,13-14H2,1-2H3/t18-,19+,20-/m0/s1
InChIKeyZVRLVDJOWBVMOP-ZCNNSNEGSA-N
MW371.35 g/mol
LogP6.56
Rot. Bonds8

About (1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane

(1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 70442716) has the molecular formula C20H28Cl2O2 and a molecular weight of 371.35 g/mol. Its IUPAC name is (1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane
PubChem CID70442716
Molecular FormulaC20H28Cl2O2
Molecular Weight371.35 g/mol
Exact Mass370.15
IUPAC Name(1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane
SMILESCCCCCC[C@@]12CC[C@@](C)(O1)[C@@H](OCc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C20H28Cl2O2/c1-3-4-5-6-9-20-11-10-19(2,24-20)18(13-20)23-14-15-7-8-16(21)12-17(15)22/h7-8,12,18H,3-6,9-11,13-14H2,1-2H3/t18-,19+,20-/m0/s1
InChIKeyZVRLVDJOWBVMOP-ZCNNSNEGSA-N
XLogP6.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.35
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane (CID 70442716) is (1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane is CCCCCC[C@@]12CC[C@@](C)(O1)[C@@H](OCc1ccc(Cl)cc1Cl)C2.
What is the InChIKey of (1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is ZVRLVDJOWBVMOP-ZCNNSNEGSA-N. The full InChI is InChI=1S/C20H28Cl2O2/c1-3-4-5-6-9-20-11-10-19(2,24-20)18(13-20)23-14-15-7-8-16(21)12-17(15)22/h7-8,12,18H,3-6,9-11,13-14H2,1-2H3/t18-,19+,20-/m0/s1.
What are the key properties of (1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 371.35 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-[(2,4-dichlorophenyl)methoxy]-4-hexyl-1-methyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 70442716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).