[(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate

C26H27N3O8 — CID 101145669

IUPAC[(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OCc2ccccc2)[C@@H]2[C@@H](O1)[C@H](OC(C)=O)Cn1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C26H27N3O8/c1-16(30)35-21-14-27-25(32)28(19-11-7-4-8-12-19)26(33)29(27)23-20(34-15-18-9-5-3-6-10-18)13-22(36-17(2)31)37-24(21)23/h3-12,20-24H,13-15H2,1-2H3/t20-,21-,22-,23-,24+/m1/s1
InChIKeyVTDKCEQXFVAHMK-RMRNXIRCSA-N
MW509.52 g/mol
LogP1.55
Rot. Bonds6

About [(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate

[(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate (PubChem CID 101145669) has the molecular formula C26H27N3O8 and a molecular weight of 509.52 g/mol. Its IUPAC name is [(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate.

Molecular Properties

Compound Name[(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate
PubChem CID101145669
Molecular FormulaC26H27N3O8
Molecular Weight509.52 g/mol
Exact Mass509.18
IUPAC Name[(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OCc2ccccc2)[C@@H]2[C@@H](O1)[C@H](OC(C)=O)Cn1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C26H27N3O8/c1-16(30)35-21-14-27-25(32)28(19-11-7-4-8-12-19)26(33)29(27)23-20(34-15-18-9-5-3-6-10-18)13-22(36-17(2)31)37-24(21)23/h3-12,20-24H,13-15H2,1-2H3/t20-,21-,22-,23-,24+/m1/s1
InChIKeyVTDKCEQXFVAHMK-RMRNXIRCSA-N
XLogP1.55
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate
CID 23240451
[(2R)-5-acetyloxy-2-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 70928608
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate
CID 56925303
[(5R)-5-phenylmethoxyoxan-2-yl] acetate
CID 102211258
[(2S,3R,4S,6R)-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 101175724
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134

Frequently Asked Questions

What is the IUPAC name of [(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate?
The IUPAC name of [(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate (CID 101145669) is [(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate.
What is the SMILES notation for [(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate?
The canonical SMILES for [(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate is CC(=O)O[C@H]1C[C@@H](OCc2ccccc2)[C@@H]2[C@@H](O1)[C@H](OC(C)=O)Cn1c(=O)n(-c3ccccc3)c(=O)n12.
What is the InChIKey of [(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate?
The InChIKey is VTDKCEQXFVAHMK-RMRNXIRCSA-N. The full InChI is InChI=1S/C26H27N3O8/c1-16(30)35-21-14-27-25(32)28(19-11-7-4-8-12-19)26(33)29(27)23-20(34-15-18-9-5-3-6-10-18)13-22(36-17(2)31)37-24(21)23/h3-12,20-24H,13-15H2,1-2H3/t20-,21-,22-,23-,24+/m1/s1.
What are the key properties of [(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate?
[(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate has a molecular weight of 509.52 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R,9R,11S,13R)-8-acetyloxy-3,5-dioxo-4-phenyl-13-phenylmethoxy-10-oxa-2,4,6-triazatricyclo[7.4.0.02,6]tridecan-11-yl] acetate is sourced from PubChem (CID 101145669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).