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

C24H29FO3 — CID 172571660

IUPAC(1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3ccccc3F)[C@](C)(C[C@H]1OCc1ccccc1)O2
InChIInChI=1S/C24H29FO3/c1-17(2)24-14-21(27-16-19-11-7-8-12-20(19)25)23(3,28-24)13-22(24)26-15-18-9-5-4-6-10-18/h4-12,17,21-22H,13-16H2,1-3H3/t21-,22-,23+,24-/m1/s1
InChIKeyYJAFWCUQODJIQN-JLLPCOHGSA-N
MW384.49 g/mol
LogP5.27
Rot. Bonds7

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

(1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571660) has the molecular formula C24H29FO3 and a molecular weight of 384.49 g/mol. Its IUPAC name is (1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID172571660
Molecular FormulaC24H29FO3
Molecular Weight384.49 g/mol
Exact Mass384.21
IUPAC Name(1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3ccccc3F)[C@](C)(C[C@H]1OCc1ccccc1)O2
InChIInChI=1S/C24H29FO3/c1-17(2)24-14-21(27-16-19-11-7-8-12-20(19)25)23(3,28-24)13-22(24)26-15-18-9-5-4-6-10-18/h4-12,17,21-22H,13-16H2,1-3H3/t21-,22-,23+,24-/m1/s1
InChIKeyYJAFWCUQODJIQN-JLLPCOHGSA-N
XLogP5.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 172571660) is (1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CC(C)[C@]12C[C@@H](OCc3ccccc3F)[C@](C)(C[C@H]1OCc1ccccc1)O2.
What is the InChIKey of (1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is YJAFWCUQODJIQN-JLLPCOHGSA-N. The full InChI is InChI=1S/C24H29FO3/c1-17(2)24-14-21(27-16-19-11-7-8-12-20(19)25)23(3,28-24)13-22(24)26-15-18-9-5-4-6-10-18/h4-12,17,21-22H,13-16H2,1-3H3/t21-,22-,23+,24-/m1/s1.
What are the key properties of (1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 384.49 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).