azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate

C88H144ClN3O11Si2 — CID 123329083

IUPACazetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate
SMILESC1CNC1.C=C(C)[C@@H](O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]21C.C=C(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]21C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H69NO4Si.C37H64O3Si.C7H4ClNO4.C3H7N/c1-12-47(13-2,14-3)46-35-34-32(27(6)24-29(44-34)33(26(4)5)45-36(43)42-22-15-23-42)38(10)20-21-41-25-40(41)19-18-28(7)37(8,9)30(40)16-17-31(41)39(35,38)11;1-12-41(13-2,14-3)40-32-31-29(24(6)21-26(39-31)30(38)23(4)5)34(10)19-20-37-22-36(37)18-17-25(7)33(8,9)27(36)15-16-28(37)35(32,34)11;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-4-3-1/h27-35H,4,12-25H2,1-3,5-11H3;24-32,38H,4,12-22H2,1-3,5-11H3;1-4H;4H,1-3H2/t27-,28+,29-,30+,31+,32+,33-,34+,35+,38-,39-,40-,41+;24-,25+,26-,27+,28+,29+,30-,31+,32+,34-,35-,36-,37+;;/m11../s1
InChIKeyZKWGNNFOVWRZGJ-BAHGPXARSA-N
MW1511.75 g/mol
LogP21.97
Rot. Bonds17

About azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate

azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate (PubChem CID 123329083) has the molecular formula C88H144ClN3O11Si2 and a molecular weight of 1511.75 g/mol. Its IUPAC name is azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Nameazetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate
PubChem CID123329083
Molecular FormulaC88H144ClN3O11Si2
Molecular Weight1511.75 g/mol
Exact Mass1510.00
IUPAC Nameazetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate
SMILESC1CNC1.C=C(C)[C@@H](O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]21C.C=C(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]21C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H69NO4Si.C37H64O3Si.C7H4ClNO4.C3H7N/c1-12-47(13-2,14-3)46-35-34-32(27(6)24-29(44-34)33(26(4)5)45-36(43)42-22-15-23-42)38(10)20-21-41-25-40(41)19-18-28(7)37(8,9)30(40)16-17-31(41)39(35,38)11;1-12-41(13-2,14-3)40-32-31-29(24(6)21-26(39-31)30(38)23(4)5)34(10)19-20-37-22-36(37)18-17-25(7)33(8,9)27(36)15-16-28(37)35(32,34)11;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-4-3-1/h27-35H,4,12-25H2,1-3,5-11H3;24-32,38H,4,12-22H2,1-3,5-11H3;1-4H;4H,1-3H2/t27-,28+,29-,30+,31+,32+,33-,34+,35+,38-,39-,40-,41+;24-,25+,26-,27+,28+,29+,30-,31+,32+,34-,35-,36-,37+;;/m11../s1
InChIKeyZKWGNNFOVWRZGJ-BAHGPXARSA-N
XLogP21.97
TPSA168.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.75
LogP ≤ 521.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate?
The IUPAC name of azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate (CID 123329083) is azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate is C1CNC1.C=C(C)[C@@H](O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]21C.C=C(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]21C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate?
The InChIKey is ZKWGNNFOVWRZGJ-BAHGPXARSA-N. The full InChI is InChI=1S/C41H69NO4Si.C37H64O3Si.C7H4ClNO4.C3H7N/c1-12-47(13-2,14-3)46-35-34-32(27(6)24-29(44-34)33(26(4)5)45-36(43)42-22-15-23-42)38(10)20-21-41-25-40(41)19-18-28(7)37(8,9)30(40)16-17-31(41)39(35,38)11;1-12-41(13-2,14-3)40-32-31-29(24(6)21-26(39-31)30(38)23(4)5)34(10)19-20-37-22-36(37)18-17-25(7)33(8,9)27(36)15-16-28(37)35(32,34)11;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-4-3-1/h27-35H,4,12-25H2,1-3,5-11H3;24-32,38H,4,12-22H2,1-3,5-11H3;1-4H;4H,1-3H2/t27-,28+,29-,30+,31+,32+,33-,34+,35+,38-,39-,40-,41+;24-,25+,26-,27+,28+,29+,30-,31+,32+,34-,35-,36-,37+;;/m11../s1.
What are the key properties of azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate?
azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate has a molecular weight of 1511.75 g/mol, XLogP of 21.97, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol;[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] azetidine-1-carboxylate;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 123329083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).