diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate

C20H26N2O8 — CID 164683109

IUPACdiethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCOC(=O)N1C[C@H]2O[C@H]2[C@@H]([C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)N1C(=O)OCC
InChIInChI=1S/C20H26N2O8/c1-3-26-19(24)21-10-14-17(29-14)15(22(21)20(25)27-4-2)16-13(23)11-28-18(30-16)12-8-6-5-7-9-12/h5-9,13-18,23H,3-4,10-11H2,1-2H3/t13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyMWXUHEHSGXUDMK-TYENPDHQSA-N
MW422.43 g/mol
LogP1.44
Rot. Bonds4

About diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate

diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 164683109) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID164683109
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Namediethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCOC(=O)N1C[C@H]2O[C@H]2[C@@H]([C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)N1C(=O)OCC
InChIInChI=1S/C20H26N2O8/c1-3-26-19(24)21-10-14-17(29-14)15(22(21)20(25)27-4-2)16-13(23)11-28-18(30-16)12-8-6-5-7-9-12/h5-9,13-18,23H,3-4,10-11H2,1-2H3/t13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyMWXUHEHSGXUDMK-TYENPDHQSA-N
XLogP1.44
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate with MolForge

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Related Compounds

ethyl (E)-3-[(2R,3R)-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]oxiran-2-yl]prop-2-enoate
CID 11278641
(2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione
CID 164683105
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
CID 12881837
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
6-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 73455690
ethyl 2-[[(1S,3R,8S,10R,12S,13R)-12-ethenyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]acetate
CID 177445588
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 164683109) is diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate is CCOC(=O)N1C[C@H]2O[C@H]2[C@@H]([C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)N1C(=O)OCC.
What is the InChIKey of diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is MWXUHEHSGXUDMK-TYENPDHQSA-N. The full InChI is InChI=1S/C20H26N2O8/c1-3-26-19(24)21-10-14-17(29-14)15(22(21)20(25)27-4-2)16-13(23)11-28-18(30-16)12-8-6-5-7-9-12/h5-9,13-18,23H,3-4,10-11H2,1-2H3/t13-,14-,15-,16-,17-,18-/m1/s1.
What are the key properties of diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate?
diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 422.43 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 164683109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).