4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C52H49F3N2O9 — CID 91330023

IUPAC4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@@H](OC3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)C(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C52H49F3N2O9/c1-50-26-41(51(2,66-50)43-42(50)47(58)57(48(43)59)38-24-23-37(27-56)39(25-38)52(53,54)55)65-49-46(63-31-36-21-13-6-14-22-36)45(62-30-35-19-11-5-12-20-35)44(61-29-34-17-9-4-10-18-34)40(64-49)32-60-28-33-15-7-3-8-16-33/h3-25,40-41,44-46,49,58-59H,26,28-32H2,1-2H3/t40-,41-,44-,45+,46-,49?,50?,51?/m1/s1
InChIKeySPCRSMNUBSFTAS-KHLNLVFOSA-N
MW902.96 g/mol
LogP9.73
Rot. Bonds16

About 4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91330023) has the molecular formula C52H49F3N2O9 and a molecular weight of 902.96 g/mol. Its IUPAC name is 4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID91330023
Molecular FormulaC52H49F3N2O9
Molecular Weight902.96 g/mol
Exact Mass902.34
IUPAC Name4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@@H](OC3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)C(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C52H49F3N2O9/c1-50-26-41(51(2,66-50)43-42(50)47(58)57(48(43)59)38-24-23-37(27-56)39(25-38)52(53,54)55)65-49-46(63-31-36-21-13-6-14-22-36)45(62-30-35-19-11-5-12-20-35)44(61-29-34-17-9-4-10-18-34)40(64-49)32-60-28-33-15-7-3-8-16-33/h3-25,40-41,44-46,49,58-59H,26,28-32H2,1-2H3/t40-,41-,44-,45+,46-,49?,50?,51?/m1/s1
InChIKeySPCRSMNUBSFTAS-KHLNLVFOSA-N
XLogP9.73
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.96
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91349983
4-[(5S)-7-ethyl-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90975698
(5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-N-methylsulfonyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide
CID 90930733
2-(trifluoromethyl)-4-[(5S)-1,3,5-trihydroxy-7-(2-hydroxyethyl)-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91245008
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91193300
4-[(4S,7S)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91581781
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
2-[[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile
CID 122399087
2-[[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxymethyl]benzonitrile
CID 122399089
4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91202925
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 91330023) is 4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC12C[C@@H](OC3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)C(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SPCRSMNUBSFTAS-KHLNLVFOSA-N. The full InChI is InChI=1S/C52H49F3N2O9/c1-50-26-41(51(2,66-50)43-42(50)47(58)57(48(43)59)38-24-23-37(27-56)39(25-38)52(53,54)55)65-49-46(63-31-36-21-13-6-14-22-36)45(62-30-35-19-11-5-12-20-35)44(61-29-34-17-9-4-10-18-34)40(64-49)32-60-28-33-15-7-3-8-16-33/h3-25,40-41,44-46,49,58-59H,26,28-32H2,1-2H3/t40-,41-,44-,45+,46-,49?,50?,51?/m1/s1.
What are the key properties of 4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 902.96 g/mol, XLogP of 9.73, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-1,3-dihydroxy-4,7-dimethyl-5-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91330023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).