[(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone

C23H23NO6 — CID 135037124

IUPAC[(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone
SMILESO=C([C@H]1O[C@@H]1c1ccccc1)N1COC2C3OC(c4ccccc4)OCC3OCC21
InChIInChI=1S/C23H23NO6/c25-22(21-18(29-21)14-7-3-1-4-8-14)24-13-28-19-16(24)11-26-17-12-27-23(30-20(17)19)15-9-5-2-6-10-15/h1-10,16-21,23H,11-13H2/t16?,17?,18-,19?,20?,21+,23?/m1/s1
InChIKeyDPWRDYYHFXOAKI-MFRJUGMYSA-N
MW409.44 g/mol
LogP2.19
Rot. Bonds3

About [(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone

[(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone (PubChem CID 135037124) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone
PubChem CID135037124
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone
SMILESO=C([C@H]1O[C@@H]1c1ccccc1)N1COC2C3OC(c4ccccc4)OCC3OCC21
InChIInChI=1S/C23H23NO6/c25-22(21-18(29-21)14-7-3-1-4-8-14)24-13-28-19-16(24)11-26-17-12-27-23(30-20(17)19)15-9-5-2-6-10-15/h1-10,16-21,23H,11-13H2/t16?,17?,18-,19?,20?,21+,23?/m1/s1
InChIKeyDPWRDYYHFXOAKI-MFRJUGMYSA-N
XLogP2.19
TPSA69.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 101806117
methyl (3aR,4R,6S,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 102131692
methyl (3aR,6R,7aR)-3-acetyl-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 135038612
methyl (3aR,4R,7aS)-3-acetyl-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 139257435
1-[(1S,2R,6R,7S,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
CID 10884112
(3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one
CID 11244026
(1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11245562
(1S,2R,6R,7R,9R,12R)-5-acetyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
CID 11279509
(1S,2S,4R,7R,9R,10R,15R)-15-methyl-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecan-12-one
CID 11362624
methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 11388476
(E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one
CID 11409418
1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
CID 11732364

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone?
The IUPAC name of [(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone (CID 135037124) is [(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone.
What is the SMILES notation for [(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone?
The canonical SMILES for [(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone is O=C([C@H]1O[C@@H]1c1ccccc1)N1COC2C3OC(c4ccccc4)OCC3OCC21.
What is the InChIKey of [(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone?
The InChIKey is DPWRDYYHFXOAKI-MFRJUGMYSA-N. The full InChI is InChI=1S/C23H23NO6/c25-22(21-18(29-21)14-7-3-1-4-8-14)24-13-28-19-16(24)11-26-17-12-27-23(30-20(17)19)15-9-5-2-6-10-15/h1-10,16-21,23H,11-13H2/t16?,17?,18-,19?,20?,21+,23?/m1/s1.
What are the key properties of [(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone?
[(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone has a molecular weight of 409.44 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone is sourced from PubChem (CID 135037124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).