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

C20H18F3NO5S — CID 14748246

IUPAC2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[C@@H](N2Cc3ccccc3C2=O)[C@@H]1O
InChIInChI=1S/C20H18F3NO5S/c1-19(2)17(25)16(24-10-11-5-3-4-6-13(11)18(24)26)14-9-12(7-8-15(14)29-19)30(27,28)20(21,22)23/h3-9,16-17,25H,10H2,1-2H3/t16-,17+/m1/s1
InChIKeyGQTAADXJTSCKJC-SJORKVTESA-N
MW441.43 g/mol
LogP3.21
Rot. Bonds2

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

2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one (PubChem CID 14748246) has the molecular formula C20H18F3NO5S and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
PubChem CID14748246
Molecular FormulaC20H18F3NO5S
Molecular Weight441.43 g/mol
Exact Mass441.09
IUPAC Name2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[C@@H](N2Cc3ccccc3C2=O)[C@@H]1O
InChIInChI=1S/C20H18F3NO5S/c1-19(2)17(25)16(24-10-11-5-3-4-6-13(11)18(24)26)14-9-12(7-8-15(14)29-19)30(27,28)20(21,22)23/h3-9,16-17,25H,10H2,1-2H3/t16-,17+/m1/s1
InChIKeyGQTAADXJTSCKJC-SJORKVTESA-N
XLogP3.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one (CID 14748246) is 2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one is CC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[C@@H](N2Cc3ccccc3C2=O)[C@@H]1O.
What is the InChIKey of 2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one?
The InChIKey is GQTAADXJTSCKJC-SJORKVTESA-N. The full InChI is InChI=1S/C20H18F3NO5S/c1-19(2)17(25)16(24-10-11-5-3-4-6-13(11)18(24)26)14-9-12(7-8-15(14)29-19)30(27,28)20(21,22)23/h3-9,16-17,25H,10H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one?
2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one has a molecular weight of 441.43 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 14748246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).