(1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane

C16H21FO4 — CID 70384741

IUPAC(1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1C[C@H](OCc2ccccc2)[C@H]2COC1(CCF)O2
InChIInChI=1S/C16H21FO4/c1-18-15-9-13(19-10-12-5-3-2-4-6-12)14-11-20-16(15,21-14)7-8-17/h2-6,13-15H,7-11H2,1H3/t13-,14+,15+,16?/m0/s1
InChIKeyVADMDSPWHDYDCX-BZZKYOCZSA-N
MW296.34 g/mol
LogP2.46
Rot. Bonds6

About (1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane

(1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 70384741) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is (1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
PubChem CID70384741
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name(1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1C[C@H](OCc2ccccc2)[C@H]2COC1(CCF)O2
InChIInChI=1S/C16H21FO4/c1-18-15-9-13(19-10-12-5-3-2-4-6-12)14-11-20-16(15,21-14)7-8-17/h2-6,13-15H,7-11H2,1H3/t13-,14+,15+,16?/m0/s1
InChIKeyVADMDSPWHDYDCX-BZZKYOCZSA-N
XLogP2.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,4S)-2-methoxy-5-methyl-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384086
(1R,6R,8S)-4-methoxy-8-phenylmethoxy-5,11,12-trioxatricyclo[7.2.1.01,6]dodecane
CID 154479665
[(1R,2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]methanol
CID 102472874
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 14850336
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
CID 11370807
(2R,4S,5R)-2-methoxy-5-phenylmethoxyoxan-4-ol
CID 11746679
(1R,2S,4R,5R)-4-methoxy-1-methyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 170851119
(2S,3S,5S,6R)-5-fluoro-2-methoxy-6-methyl-3-phenylmethoxyoxane
CID 15000119
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 102374432

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane (CID 70384741) is (1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane is CO[C@@H]1C[C@H](OCc2ccccc2)[C@H]2COC1(CCF)O2.
What is the InChIKey of (1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is VADMDSPWHDYDCX-BZZKYOCZSA-N. The full InChI is InChI=1S/C16H21FO4/c1-18-15-9-13(19-10-12-5-3-2-4-6-12)14-11-20-16(15,21-14)7-8-17/h2-6,13-15H,7-11H2,1H3/t13-,14+,15+,16?/m0/s1.
What are the key properties of (1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 296.34 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-5-(2-fluoroethyl)-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 70384741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).