1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate

C45H85NO8Si2 — CID 11051109

About 1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate (PubChem CID 11051109) has the molecular formula C45H85NO8Si2 and a molecular weight of 824.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate
• PubChem CID: 11051109
• Molecular Formula: C45H85NO8Si2
• Molecular Weight: 824.35 g/mol
• Exact Mass: 823.58
• IUPAC Name: 1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate
• SMILES: CO[C@@H]1C[C@H](C[C@@H](C)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C=O)OC(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)CC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C45H85NO8Si2/c1-30(2)56(31(3)4,32(5)6)54-38-23-22-36(27-41(38)50-16)26-35(9)39(28-40(34(8)25-33(7)29-47)53-55(17,18)45(13,14)15)51-42(48)37-21-19-20-24-46(37)43(49)52-44(10,11)12/h25,29-32,34-41H,19-24,26-28H2,1-18H3/b33-25+/t34-,35-,36+,37+,38-,39+,40+,41-/m1/s1
• InChIKey: SSNKHUPIEOGLHU-MMRCXJRMSA-N
• XLogP: 11.65
• TPSA: 100.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.35
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate (CID 11051109) is 1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate is CO[C@@H]1C[C@H](C[C@@H](C)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C=O)OC(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)CC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate?

The InChIKey is SSNKHUPIEOGLHU-MMRCXJRMSA-N. The full InChI is InChI=1S/C45H85NO8Si2/c1-30(2)56(31(3)4,32(5)6)54-38-23-22-36(27-41(38)50-16)26-35(9)39(28-40(34(8)25-33(7)29-47)53-55(17,18)45(13,14)15)51-42(48)37-21-19-20-24-46(37)43(49)52-44(10,11)12/h25,29-32,34-41H,19-24,26-28H2,1-18H3/b33-25+/t34-,35-,36+,37+,38-,39+,40+,41-/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate has a molecular weight of 824.35 g/mol, XLogP of 11.65, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-[(E,2R,3S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8-trimethyl-9-oxonon-7-en-3-yl] (2S)-piperidine-1,2-dicarboxylate is sourced from PubChem (CID 11051109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).