1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

C17H20F3NO4S — CID 18645898

IUPAC1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)CC(F)(F)F)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIInChI=1S/C17H20F3NO4S/c1-16(2)15(23)14(21-7-3-4-13(21)22)11-8-10(5-6-12(11)25-16)26(24)9-17(18,19)20/h5-6,8,14-15,23H,3-4,7,9H2,1-2H3/t14-,15+,26?/m0/s1
InChIKeyHUWBLOUPCLXAGY-FFHMFIJKSA-N
MW391.41 g/mol
LogP2.55
Rot. Bonds3

About 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 18645898) has the molecular formula C17H20F3NO4S and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
PubChem CID18645898
Molecular FormulaC17H20F3NO4S
Molecular Weight391.41 g/mol
Exact Mass391.11
IUPAC Name1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)CC(F)(F)F)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIInChI=1S/C17H20F3NO4S/c1-16(2)15(23)14(21-7-3-4-13(21)22)11-8-10(5-6-12(11)25-16)26(24)9-17(18,19)20/h5-6,8,14-15,23H,3-4,7,9H2,1-2H3/t14-,15+,26?/m0/s1
InChIKeyHUWBLOUPCLXAGY-FFHMFIJKSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 18645898) is 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is CC1(C)Oc2ccc(S(=O)CC(F)(F)F)cc2[C@H](N2CCCC2=O)[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is HUWBLOUPCLXAGY-FFHMFIJKSA-N. The full InChI is InChI=1S/C17H20F3NO4S/c1-16(2)15(23)14(21-7-3-4-13(21)22)11-8-10(5-6-12(11)25-16)26(24)9-17(18,19)20/h5-6,8,14-15,23H,3-4,7,9H2,1-2H3/t14-,15+,26?/m0/s1.
What are the key properties of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 391.41 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 18645898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).