(1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C21H29FO3 — CID 172571456

IUPAC(1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3ccccc3F)[C@](C)(C[C@@H]1OCC1CC1)O2
InChIInChI=1S/C21H29FO3/c1-14(2)21-11-18(24-13-16-6-4-5-7-17(16)22)20(3,25-21)10-19(21)23-12-15-8-9-15/h4-7,14-15,18-19H,8-13H2,1-3H3/t18-,19+,20+,21-/m1/s1
InChIKeyFOBGHOSUCBCVTK-IVAOSVALSA-N
MW348.46 g/mol
LogP4.48
Rot. Bonds7

About (1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571456) has the molecular formula C21H29FO3 and a molecular weight of 348.46 g/mol. Its IUPAC name is (1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID172571456
Molecular FormulaC21H29FO3
Molecular Weight348.46 g/mol
Exact Mass348.21
IUPAC Name(1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3ccccc3F)[C@](C)(C[C@@H]1OCC1CC1)O2
InChIInChI=1S/C21H29FO3/c1-14(2)21-11-18(24-13-16-6-4-5-7-17(16)22)20(3,25-21)10-19(21)23-12-15-8-9-15/h4-7,14-15,18-19H,8-13H2,1-3H3/t18-,19+,20+,21-/m1/s1
InChIKeyFOBGHOSUCBCVTK-IVAOSVALSA-N
XLogP4.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571660
(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571614
(1S,2R,4R,5S)-1-methyl-2,5-bis[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571408
(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571332
(1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571526
(1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 170702915
2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile
CID 172571435
5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane
CID 172571482
(1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 172571355
(1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571603
methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate
CID 172571454
3-[(2-fluorophenyl)methoxy]-2,2-dimethylcyclobutan-1-ol
CID 66345232

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 172571456) is (1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CC(C)[C@]12C[C@@H](OCc3ccccc3F)[C@](C)(C[C@@H]1OCC1CC1)O2.
What is the InChIKey of (1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is FOBGHOSUCBCVTK-IVAOSVALSA-N. The full InChI is InChI=1S/C21H29FO3/c1-14(2)21-11-18(24-13-16-6-4-5-7-17(16)22)20(3,25-21)10-19(21)23-12-15-8-9-15/h4-7,14-15,18-19H,8-13H2,1-3H3/t18-,19+,20+,21-/m1/s1.
What are the key properties of (1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 348.46 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).