(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C25H27NO7S — CID 55928958

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1C
InChIInChI=1S/C25H27NO7S/c1-14-5-6-20(7-15(14)2)34(30,31)26-12-19(27)11-22(26)25(29)32-13-18-10-24(28)33-23-9-17(4)16(3)8-21(18)23/h5-10,19,22,27H,11-13H2,1-4H3/t19?,22-/m0/s1
InChIKeyYBXKJRFYKUIOSY-BPARTEKVSA-N
MW485.56 g/mol
LogP2.89
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55928958) has the molecular formula C25H27NO7S and a molecular weight of 485.56 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55928958
Molecular FormulaC25H27NO7S
Molecular Weight485.56 g/mol
Exact Mass485.15
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1C
InChIInChI=1S/C25H27NO7S/c1-14-5-6-20(7-15(14)2)34(30,31)26-12-19(27)11-22(26)25(29)32-13-18-10-24(28)33-23-9-17(4)16(3)8-21(18)23/h5-10,19,22,27H,11-13H2,1-4H3/t19?,22-/m0/s1
InChIKeyYBXKJRFYKUIOSY-BPARTEKVSA-N
XLogP2.89
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55928958) is (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is YBXKJRFYKUIOSY-BPARTEKVSA-N. The full InChI is InChI=1S/C25H27NO7S/c1-14-5-6-20(7-15(14)2)34(30,31)26-12-19(27)11-22(26)25(29)32-13-18-10-24(28)33-23-9-17(4)16(3)8-21(18)23/h5-10,19,22,27H,11-13H2,1-4H3/t19?,22-/m0/s1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55928958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).