(1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C17H21Cl3O2 — CID 172571603

IUPAC(1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3c(Cl)cccc3Cl)[C@](C)(C[C@@H]1Cl)O2
InChIInChI=1S/C17H21Cl3O2/c1-10(2)17-8-15(16(3,22-17)7-14(17)20)21-9-11-12(18)5-4-6-13(11)19/h4-6,10,14-15H,7-9H2,1-3H3/t14-,15+,16-,17+/m0/s1
InChIKeyAZEDNXKYSWAKTR-VVLHAWIVSA-N
MW363.71 g/mol
LogP5.46
Rot. Bonds4

About (1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571603) has the molecular formula C17H21Cl3O2 and a molecular weight of 363.71 g/mol. Its IUPAC name is (1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID172571603
Molecular FormulaC17H21Cl3O2
Molecular Weight363.71 g/mol
Exact Mass362.06
IUPAC Name(1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3c(Cl)cccc3Cl)[C@](C)(C[C@@H]1Cl)O2
InChIInChI=1S/C17H21Cl3O2/c1-10(2)17-8-15(16(3,22-17)7-14(17)20)21-9-11-12(18)5-4-6-13(11)19/h4-6,10,14-15H,7-9H2,1-3H3/t14-,15+,16-,17+/m0/s1
InChIKeyAZEDNXKYSWAKTR-VVLHAWIVSA-N
XLogP5.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.71
LogP ≤ 55.46
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 (1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 172571603) is (1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CC(C)[C@]12C[C@@H](OCc3c(Cl)cccc3Cl)[C@](C)(C[C@@H]1Cl)O2.
What is the InChIKey of (1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is AZEDNXKYSWAKTR-VVLHAWIVSA-N. The full InChI is InChI=1S/C17H21Cl3O2/c1-10(2)17-8-15(16(3,22-17)7-14(17)20)21-9-11-12(18)5-4-6-13(11)19/h4-6,10,14-15H,7-9H2,1-3H3/t14-,15+,16-,17+/m0/s1.
What are the key properties of (1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 363.71 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).