[(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate

C20H17F3N2O7S — CID 67859320

IUPAC[(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate
SMILESCC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[C@@H](N2Cc3ccccc3C2=O)[C@@H]1O[N+](=O)[O-]
InChIInChI=1S/C20H17F3N2O7S/c1-19(2)17(32-25(27)28)16(24-10-11-5-3-4-6-13(11)18(24)26)14-9-12(7-8-15(14)31-19)33(29,30)20(21,22)23/h3-9,16-17H,10H2,1-2H3/t16-,17+/m1/s1
InChIKeyNTXFOGMRYFDRDL-SJORKVTESA-N
MW486.42 g/mol
LogP3.43
Rot. Bonds4

About [(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate

[(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate (PubChem CID 67859320) has the molecular formula C20H17F3N2O7S and a molecular weight of 486.42 g/mol. Its IUPAC name is [(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate.

Molecular Properties

Compound Name[(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate
PubChem CID67859320
Molecular FormulaC20H17F3N2O7S
Molecular Weight486.42 g/mol
Exact Mass486.07
IUPAC Name[(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate
SMILESCC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[C@@H](N2Cc3ccccc3C2=O)[C@@H]1O[N+](=O)[O-]
InChIInChI=1S/C20H17F3N2O7S/c1-19(2)17(32-25(27)28)16(24-10-11-5-3-4-6-13(11)18(24)26)14-9-12(7-8-15(14)31-19)33(29,30)20(21,22)23/h3-9,16-17H,10H2,1-2H3/t16-,17+/m1/s1
InChIKeyNTXFOGMRYFDRDL-SJORKVTESA-N
XLogP3.43
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate?
The IUPAC name of [(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate (CID 67859320) is [(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate.
What is the SMILES notation for [(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate?
The canonical SMILES for [(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate is CC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[C@@H](N2Cc3ccccc3C2=O)[C@@H]1O[N+](=O)[O-].
What is the InChIKey of [(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate?
The InChIKey is NTXFOGMRYFDRDL-SJORKVTESA-N. The full InChI is InChI=1S/C20H17F3N2O7S/c1-19(2)17(32-25(27)28)16(24-10-11-5-3-4-6-13(11)18(24)26)14-9-12(7-8-15(14)31-19)33(29,30)20(21,22)23/h3-9,16-17H,10H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of [(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate?
[(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate has a molecular weight of 486.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate is sourced from PubChem (CID 67859320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).