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

C18H25FO2 — CID 170702864

IUPAC(1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCc1ccccc1CO[C@@H]1[C@@H](F)[C@@]2(C(C)C)CC[C@]1(C)O2
InChIInChI=1S/C18H25FO2/c1-12(2)18-10-9-17(4,21-18)16(15(18)19)20-11-14-8-6-5-7-13(14)3/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16-,17+,18+/m1/s1
InChIKeyBTNKPAUDVAODIH-BDXSIMOUSA-N
MW292.39 g/mol
LogP4.20
Rot. Bonds4

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

(1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 170702864) has the molecular formula C18H25FO2 and a molecular weight of 292.39 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID170702864
Molecular FormulaC18H25FO2
Molecular Weight292.39 g/mol
Exact Mass292.18
IUPAC Name(1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCc1ccccc1CO[C@@H]1[C@@H](F)[C@@]2(C(C)C)CC[C@]1(C)O2
InChIInChI=1S/C18H25FO2/c1-12(2)18-10-9-17(4,21-18)16(15(18)19)20-11-14-8-6-5-7-13(14)3/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16-,17+,18+/m1/s1
InChIKeyBTNKPAUDVAODIH-BDXSIMOUSA-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 ≤ 500292.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 170702864) is (1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is Cc1ccccc1CO[C@@H]1[C@@H](F)[C@@]2(C(C)C)CC[C@]1(C)O2.
What is the InChIKey of (1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is BTNKPAUDVAODIH-BDXSIMOUSA-N. The full InChI is InChI=1S/C18H25FO2/c1-12(2)18-10-9-17(4,21-18)16(15(18)19)20-11-14-8-6-5-7-13(14)3/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16-,17+,18+/m1/s1.
What are the key properties of (1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 292.39 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 (1S,2S,3R,4S)-3-fluoro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 170702864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).