(1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane

C17H20ClFO2 — CID 57040213

IUPAC(1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane
SMILESCC[C@@]12C[C@@H](CO1)[C@H]1CC1[C@H]2OCc1c(F)cccc1Cl
InChIInChI=1S/C17H20ClFO2/c1-2-17-7-10(8-21-17)11-6-12(11)16(17)20-9-13-14(18)4-3-5-15(13)19/h3-5,10-12,16H,2,6-9H2,1H3/t10-,11+,12?,16+,17-/m0/s1
InChIKeyUFHARPZHYVLQSO-UEKPZIADSA-N
MW310.80 g/mol
LogP4.20
Rot. Bonds4

About (1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane

(1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane (PubChem CID 57040213) has the molecular formula C17H20ClFO2 and a molecular weight of 310.80 g/mol. Its IUPAC name is (1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane.

Molecular Properties

Compound Name(1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane
PubChem CID57040213
Molecular FormulaC17H20ClFO2
Molecular Weight310.80 g/mol
Exact Mass310.11
IUPAC Name(1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane
SMILESCC[C@@]12C[C@@H](CO1)[C@H]1CC1[C@H]2OCc1c(F)cccc1Cl
InChIInChI=1S/C17H20ClFO2/c1-2-17-7-10(8-21-17)11-6-12(11)16(17)20-9-13-14(18)4-3-5-15(13)19/h3-5,10-12,16H,2,6-9H2,1H3/t10-,11+,12?,16+,17-/m0/s1
InChIKeyUFHARPZHYVLQSO-UEKPZIADSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane?
The IUPAC name of (1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane (CID 57040213) is (1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane.
What is the SMILES notation for (1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane?
The canonical SMILES for (1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane is CC[C@@]12C[C@@H](CO1)[C@H]1CC1[C@H]2OCc1c(F)cccc1Cl.
What is the InChIKey of (1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane?
The InChIKey is UFHARPZHYVLQSO-UEKPZIADSA-N. The full InChI is InChI=1S/C17H20ClFO2/c1-2-17-7-10(8-21-17)11-6-12(11)16(17)20-9-13-14(18)4-3-5-15(13)19/h3-5,10-12,16H,2,6-9H2,1H3/t10-,11+,12?,16+,17-/m0/s1.
What are the key properties of (1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane?
(1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane has a molecular weight of 310.80 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane is sourced from PubChem (CID 57040213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).