(1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane

C19H24F2O2 — CID 67912775

IUPAC(1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane
SMILESC[C@@]12CC3CCCC[C@H](O1)[C@@H]3C[C@H]2OCc1c(F)cccc1F
InChIInChI=1S/C19H24F2O2/c1-19-10-12-5-2-3-8-17(23-19)13(12)9-18(19)22-11-14-15(20)6-4-7-16(14)21/h4,6-7,12-13,17-18H,2-3,5,8-11H2,1H3/t12?,13-,17+,18-,19+/m1/s1
InChIKeyNFSDBZVGXHJYLS-LIIHUSMHSA-N
MW322.39 g/mol
LogP4.61
Rot. Bonds3

About (1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane

(1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane (PubChem CID 67912775) has the molecular formula C19H24F2O2 and a molecular weight of 322.39 g/mol. Its IUPAC name is (1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane.

Molecular Properties

Compound Name(1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane
PubChem CID67912775
Molecular FormulaC19H24F2O2
Molecular Weight322.39 g/mol
Exact Mass322.17
IUPAC Name(1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane
SMILESC[C@@]12CC3CCCC[C@H](O1)[C@@H]3C[C@H]2OCc1c(F)cccc1F
InChIInChI=1S/C19H24F2O2/c1-19-10-12-5-2-3-8-17(23-19)13(12)9-18(19)22-11-14-15(20)6-4-7-16(14)21/h4,6-7,12-13,17-18H,2-3,5,8-11H2,1H3/t12?,13-,17+,18-,19+/m1/s1
InChIKeyNFSDBZVGXHJYLS-LIIHUSMHSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane?
The IUPAC name of (1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane (CID 67912775) is (1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane.
What is the SMILES notation for (1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane?
The canonical SMILES for (1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane is C[C@@]12CC3CCCC[C@H](O1)[C@@H]3C[C@H]2OCc1c(F)cccc1F.
What is the InChIKey of (1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane?
The InChIKey is NFSDBZVGXHJYLS-LIIHUSMHSA-N. The full InChI is InChI=1S/C19H24F2O2/c1-19-10-12-5-2-3-8-17(23-19)13(12)9-18(19)22-11-14-15(20)6-4-7-16(14)21/h4,6-7,12-13,17-18H,2-3,5,8-11H2,1H3/t12?,13-,17+,18-,19+/m1/s1.
What are the key properties of (1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane?
(1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane has a molecular weight of 322.39 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,9R,11R)-11-[(2,6-difluorophenyl)methoxy]-1-methyl-2-oxatricyclo[6.3.1.03,9]dodecane is sourced from PubChem (CID 67912775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).