[(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate

C19H17F3N2O7S — CID 91539301

IUPAC[(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)[C@H](O)[C@H]2OS(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C19H17F3N2O7S/c1-17-11-12(18(2,31-17)14(13(17)25)30-32(4,28)29)16(27)24(15(11)26)8-5-6-10(23-3)9(7-8)19(20,21)22/h5-7,13-14,25-27H,1-2,4H3/t13-,14-,17?,18?/m1/s1
InChIKeyVHSGJGYHVONTAN-JDPPGYRCSA-N
MW474.41 g/mol
LogP2.64
Rot. Bonds3

About [(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate

[(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate (PubChem CID 91539301) has the molecular formula C19H17F3N2O7S and a molecular weight of 474.41 g/mol. Its IUPAC name is [(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate.

Molecular Properties

Compound Name[(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate
PubChem CID91539301
Molecular FormulaC19H17F3N2O7S
Molecular Weight474.41 g/mol
Exact Mass474.07
IUPAC Name[(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)[C@H](O)[C@H]2OS(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C19H17F3N2O7S/c1-17-11-12(18(2,31-17)14(13(17)25)30-32(4,28)29)16(27)24(15(11)26)8-5-6-10(23-3)9(7-8)19(20,21)22/h5-7,13-14,25-27H,1-2,4H3/t13-,14-,17?,18?/m1/s1
InChIKeyVHSGJGYHVONTAN-JDPPGYRCSA-N
XLogP2.64
TPSA122.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5R,6R)-6-dimethylsilyloxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 137329510
1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one
CID 90988204
[(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate
CID 91395650
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90973030
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
4-[(5R,6R)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90962250
(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
2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
CID 59799953
(3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 159747092
N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
CID 91581960
5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91151385
(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

Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate?
The IUPAC name of [(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate (CID 91539301) is [(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate.
What is the SMILES notation for [(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate?
The canonical SMILES for [(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)[C@H](O)[C@H]2OS(C)(=O)=O)cc1C(F)(F)F.
What is the InChIKey of [(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate?
The InChIKey is VHSGJGYHVONTAN-JDPPGYRCSA-N. The full InChI is InChI=1S/C19H17F3N2O7S/c1-17-11-12(18(2,31-17)14(13(17)25)30-32(4,28)29)16(27)24(15(11)26)8-5-6-10(23-3)9(7-8)19(20,21)22/h5-7,13-14,25-27H,1-2,4H3/t13-,14-,17?,18?/m1/s1.
What are the key properties of [(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate?
[(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate has a molecular weight of 474.41 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] methanesulfonate is sourced from PubChem (CID 91539301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).