methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate

C23H31NO9 — CID 10504361

IUPACmethyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
SMILESCOC(=O)[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)N(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C23H31NO9/c1-13(25)33-24(12-14-10-8-7-9-11-14)15(20(26)27-6)16-17-18(30-22(2,3)29-17)19-21(28-16)32-23(4,5)31-19/h7-11,15-19,21H,12H2,1-6H3/t15-,16-,17+,18+,19-,21-/m1/s1
InChIKeyBKZVEVOIQOWUQK-HDZJJSNZSA-N
MW465.50 g/mol
LogP1.90
Rot. Bonds6

About methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate

methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate (PubChem CID 10504361) has the molecular formula C23H31NO9 and a molecular weight of 465.50 g/mol. Its IUPAC name is methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
PubChem CID10504361
Molecular FormulaC23H31NO9
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Namemethyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
SMILESCOC(=O)[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)N(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C23H31NO9/c1-13(25)33-24(12-14-10-8-7-9-11-14)15(20(26)27-6)16-17-18(30-22(2,3)29-17)19-21(28-16)32-23(4,5)31-19/h7-11,15-19,21H,12H2,1-6H3/t15-,16-,17+,18+,19-,21-/m1/s1
InChIKeyBKZVEVOIQOWUQK-HDZJJSNZSA-N
XLogP1.90
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate with MolForge

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Related Compounds

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CID 497031
(3R,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
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propan-2-yl (2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 11178749
ethyl (2S,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(1S)-1-phenylethyl]amino]-3-hydroxypropanoate
CID 11341259
ethyl (3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 11394855
methyl (3R,5R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine-5-carboxylate
CID 101384313
(3S,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426907
ethyl (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 134918657
methyl 4-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-[benzyl(hydroxy)amino]butanoate
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methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 135013253
dimethyl (4S,5R)-2-benzyl-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1,2-oxazolidine-4,5-dicarboxylate
CID 135016042

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate?
The IUPAC name of methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate (CID 10504361) is methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate.
What is the SMILES notation for methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate?
The canonical SMILES for methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate is COC(=O)[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)N(Cc1ccccc1)OC(C)=O.
What is the InChIKey of methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate?
The InChIKey is BKZVEVOIQOWUQK-HDZJJSNZSA-N. The full InChI is InChI=1S/C23H31NO9/c1-13(25)33-24(12-14-10-8-7-9-11-14)15(20(26)27-6)16-17-18(30-22(2,3)29-17)19-21(28-16)32-23(4,5)31-19/h7-11,15-19,21H,12H2,1-6H3/t15-,16-,17+,18+,19-,21-/m1/s1.
What are the key properties of methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate?
methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate has a molecular weight of 465.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[acetyloxy(benzyl)amino]-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate is sourced from PubChem (CID 10504361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).