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

C20H29FO3 — CID 172571355

IUPAC(1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESCCC[C@]1(O)C[C@]2(C)O[C@@]1(C(C)C)C[C@H]2OCc1ccccc1F
InChIInChI=1S/C20H29FO3/c1-5-10-19(22)13-18(4)17(11-20(19,24-18)14(2)3)23-12-15-8-6-7-9-16(15)21/h6-9,14,17,22H,5,10-13H2,1-4H3/t17-,18+,19+,20-/m1/s1
InChIKeyRZQNVEYYFRDBBV-FUMNGEBKSA-N
MW336.45 g/mol
LogP4.22
Rot. Bonds6

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

(1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol (PubChem CID 172571355) has the molecular formula C20H29FO3 and a molecular weight of 336.45 g/mol. Its IUPAC name is (1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol
PubChem CID172571355
Molecular FormulaC20H29FO3
Molecular Weight336.45 g/mol
Exact Mass336.21
IUPAC Name(1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESCCC[C@]1(O)C[C@]2(C)O[C@@]1(C(C)C)C[C@H]2OCc1ccccc1F
InChIInChI=1S/C20H29FO3/c1-5-10-19(22)13-18(4)17(11-20(19,24-18)14(2)3)23-12-15-8-6-7-9-16(15)21/h6-9,14,17,22H,5,10-13H2,1-4H3/t17-,18+,19+,20-/m1/s1
InChIKeyRZQNVEYYFRDBBV-FUMNGEBKSA-N
XLogP4.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (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) is (1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol is CCC[C@]1(O)C[C@]2(C)O[C@@]1(C(C)C)C[C@H]2OCc1ccccc1F.
What is the InChIKey of (1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The InChIKey is RZQNVEYYFRDBBV-FUMNGEBKSA-N. The full InChI is InChI=1S/C20H29FO3/c1-5-10-19(22)13-18(4)17(11-20(19,24-18)14(2)3)23-12-15-8-6-7-9-16(15)21/h6-9,14,17,22H,5,10-13H2,1-4H3/t17-,18+,19+,20-/m1/s1.
What are the key properties of (1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol?
(1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol has a molecular weight of 336.45 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R)-5-[(2-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-2-propyl-7-oxabicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 172571355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).