(1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C18H24F2O2 — CID 170702908

IUPAC(1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12CC[C@](C)(O1)[C@H](OCc1ccc(F)cc1F)C2C
InChIInChI=1S/C18H24F2O2/c1-11(2)18-8-7-17(4,22-18)16(12(18)3)21-10-13-5-6-14(19)9-15(13)20/h5-6,9,11-12,16H,7-8,10H2,1-4H3/t12?,16-,17+,18+/m1/s1
InChIKeyOFEYYQUBYWUIPU-XJESQWQHSA-N
MW310.38 g/mol
LogP4.46
Rot. Bonds4

About (1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 170702908) has the molecular formula C18H24F2O2 and a molecular weight of 310.38 g/mol. Its IUPAC name is (1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID170702908
Molecular FormulaC18H24F2O2
Molecular Weight310.38 g/mol
Exact Mass310.17
IUPAC Name(1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12CC[C@](C)(O1)[C@H](OCc1ccc(F)cc1F)C2C
InChIInChI=1S/C18H24F2O2/c1-11(2)18-8-7-17(4,22-18)16(12(18)3)21-10-13-5-6-14(19)9-15(13)20/h5-6,9,11-12,16H,7-8,10H2,1-4H3/t12?,16-,17+,18+/m1/s1
InChIKeyOFEYYQUBYWUIPU-XJESQWQHSA-N
XLogP4.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 170702908) is (1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CC(C)[C@]12CC[C@](C)(O1)[C@H](OCc1ccc(F)cc1F)C2C.
What is the InChIKey of (1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is OFEYYQUBYWUIPU-XJESQWQHSA-N. The full InChI is InChI=1S/C18H24F2O2/c1-11(2)18-8-7-17(4,22-18)16(12(18)3)21-10-13-5-6-14(19)9-15(13)20/h5-6,9,11-12,16H,7-8,10H2,1-4H3/t12?,16-,17+,18+/m1/s1.
What are the key properties of (1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 310.38 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 170702908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).