[(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate

C21H27FO7 — CID 102123959

IUPAC[(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@@H](OCc2ccccc2)C(OF)O[C@@H]1COC(C)=O
InChIInChI=1S/C21H27FO7/c1-4-11-24-18-17(14-26-15(3)23)28-21(29-22)20(19(18)25-12-5-2)27-13-16-9-7-6-8-10-16/h4-10,17-21H,1-2,11-14H2,3H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeySHWYFKLHPODXRE-AWGDKMGJSA-N
MW410.44 g/mol
LogP2.90
Rot. Bonds12

About [(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate (PubChem CID 102123959) has the molecular formula C21H27FO7 and a molecular weight of 410.44 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate
PubChem CID102123959
Molecular FormulaC21H27FO7
Molecular Weight410.44 g/mol
Exact Mass410.17
IUPAC Name[(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@@H](OCc2ccccc2)C(OF)O[C@@H]1COC(C)=O
InChIInChI=1S/C21H27FO7/c1-4-11-24-18-17(14-26-15(3)23)28-21(29-22)20(19(18)25-12-5-2)27-13-16-9-7-6-8-10-16/h4-10,17-21H,1-2,11-14H2,3H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeySHWYFKLHPODXRE-AWGDKMGJSA-N
XLogP2.90
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 177438399
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
CID 102245198
[(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 86715435
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11016689
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 101146005
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate
CID 132515137

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate (CID 102123959) is [(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate is C=CCO[C@H]1[C@H](OCC=C)[C@@H](OCc2ccccc2)C(OF)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate?
The InChIKey is SHWYFKLHPODXRE-AWGDKMGJSA-N. The full InChI is InChI=1S/C21H27FO7/c1-4-11-24-18-17(14-26-15(3)23)28-21(29-22)20(19(18)25-12-5-2)27-13-16-9-7-6-8-10-16/h4-10,17-21H,1-2,11-14H2,3H3/t17-,18-,19+,20-,21?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate has a molecular weight of 410.44 g/mol, XLogP of 2.90, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102123959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).