dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate

C28H30F3NO10S — CID 11828318

IUPACdimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](CS(=O)(=O)N1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21)C(F)(F)F
InChIInChI=1S/C28H30F3NO10S/c1-37-24(33)21(25(34)38-2)18(28(29,30)31)15-43(35,36)32-19-13-39-26(16-9-5-3-6-10-16)41-22(19)23-20(32)14-40-27(42-23)17-11-7-4-8-12-17/h3-12,18-23,26-27H,13-15H2,1-2H3/t18-,19+,20+,22-,23-,26-,27-/m1/s1
InChIKeyRGOYZAVDLVXMQM-WLUROEDTSA-N
MW629.61 g/mol
LogP2.74
Rot. Bonds8

About dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate

dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate (PubChem CID 11828318) has the molecular formula C28H30F3NO10S and a molecular weight of 629.61 g/mol. Its IUPAC name is dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate
PubChem CID11828318
Molecular FormulaC28H30F3NO10S
Molecular Weight629.61 g/mol
Exact Mass629.15
IUPAC Namedimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](CS(=O)(=O)N1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21)C(F)(F)F
InChIInChI=1S/C28H30F3NO10S/c1-37-24(33)21(25(34)38-2)18(28(29,30)31)15-43(35,36)32-19-13-39-26(16-9-5-3-6-10-16)41-22(19)23-20(32)14-40-27(42-23)17-11-7-4-8-12-17/h3-12,18-23,26-27H,13-15H2,1-2H3/t18-,19+,20+,22-,23-,26-,27-/m1/s1
InChIKeyRGOYZAVDLVXMQM-WLUROEDTSA-N
XLogP2.74
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.61
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate (CID 11828318) is dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](CS(=O)(=O)N1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21)C(F)(F)F.
What is the InChIKey of dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate?
The InChIKey is RGOYZAVDLVXMQM-WLUROEDTSA-N. The full InChI is InChI=1S/C28H30F3NO10S/c1-37-24(33)21(25(34)38-2)18(28(29,30)31)15-43(35,36)32-19-13-39-26(16-9-5-3-6-10-16)41-22(19)23-20(32)14-40-27(42-23)17-11-7-4-8-12-17/h3-12,18-23,26-27H,13-15H2,1-2H3/t18-,19+,20+,22-,23-,26-,27-/m1/s1.
What are the key properties of dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate?
dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate has a molecular weight of 629.61 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-1,1,1-trifluoropropan-2-yl]propanedioate is sourced from PubChem (CID 11828318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).