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

C18H22F2O2 — CID 170702842

IUPAC(1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESC=C1[C@@H](OCc2cccc(F)c2F)[C@]2(C)CC[C@@]1(C(C)C)O2
InChIInChI=1S/C18H22F2O2/c1-11(2)18-9-8-17(4,22-18)16(12(18)3)21-10-13-6-5-7-14(19)15(13)20/h5-7,11,16H,3,8-10H2,1-2,4H3/t16-,17+,18+/m1/s1
InChIKeyWHSOQKOPZHDPLJ-SQNIBIBYSA-N
MW308.37 g/mol
LogP4.38
Rot. Bonds4

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

(1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 170702842) has the molecular formula C18H22F2O2 and a molecular weight of 308.37 g/mol. Its IUPAC name is (1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID170702842
Molecular FormulaC18H22F2O2
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESC=C1[C@@H](OCc2cccc(F)c2F)[C@]2(C)CC[C@@]1(C(C)C)O2
InChIInChI=1S/C18H22F2O2/c1-11(2)18-9-8-17(4,22-18)16(12(18)3)21-10-13-6-5-7-14(19)15(13)20/h5-7,11,16H,3,8-10H2,1-2,4H3/t16-,17+,18+/m1/s1
InChIKeyWHSOQKOPZHDPLJ-SQNIBIBYSA-N
XLogP4.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 170702842) is (1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is C=C1[C@@H](OCc2cccc(F)c2F)[C@]2(C)CC[C@@]1(C(C)C)O2.
What is the InChIKey of (1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is WHSOQKOPZHDPLJ-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H22F2O2/c1-11(2)18-9-8-17(4,22-18)16(12(18)3)21-10-13-6-5-7-14(19)15(13)20/h5-7,11,16H,3,8-10H2,1-2,4H3/t16-,17+,18+/m1/s1.
What are the key properties of (1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 308.37 g/mol, XLogP of 4.38, 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-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 170702842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).