1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate

C68H103NO15Si — CID 134901609

About 1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate (PubChem CID 134901609) has the molecular formula C68H103NO15Si and a molecular weight of 1202.65 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate
• PubChem CID: 134901609
• Molecular Formula: C68H103NO15Si
• Molecular Weight: 1202.65 g/mol
• Exact Mass: 1201.71
• IUPAC Name: 1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate
• SMILES: CO[C@@H](C[C@@H](C)C/C(C)=C/C1=CC(=O)CO[C@@]12C[C@@H]([C@@H](C)[C@H](OC(=O)C1CCCCN1C(=O)OC(C)(C)C)/C(C)=C/[C@@H]1CC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC)C1)OC(C)(C)O2)[C@H]1OC([C@@H](O)CO)[C@H](C)C[C@@H]1OC
• InChI: InChI=1S/C68H103NO15Si/c1-43(33-44(2)35-57(76-15)62-58(77-16)37-46(4)61(79-62)54(72)41-70)34-49-39-50(71)42-78-68(49)40-59(81-67(12,13)84-68)47(5)60(80-63(73)53-29-23-24-32-69(53)64(74)82-65(6,7)8)45(3)36-48-30-31-55(56(38-48)75-14)83-85(66(9,10)11,51-25-19-17-20-26-51)52-27-21-18-22-28-52/h17-22,25-28,34,36,39,44,46-48,53-62,70,72H,23-24,29-33,35,37-38,40-42H2,1-16H3/b43-34+,45-36+/t44-,46+,47+,48-,53?,54-,55+,56+,57-,58-,59-,60+,61?,62+,68+/m0/s1
• InChIKey: GDBRJSSSSWEIHQ-LYICHGSXSA-N
• XLogP: 10.33
• TPSA: 187.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.65
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate (CID 134901609) is 1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate is CO[C@@H](C[C@@H](C)C/C(C)=C/C1=CC(=O)CO[C@@]12C[C@@H]([C@@H](C)[C@H](OC(=O)C1CCCCN1C(=O)OC(C)(C)C)/C(C)=C/[C@@H]1CC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC)C1)OC(C)(C)O2)[C@H]1OC([C@@H](O)CO)[C@H](C)C[C@@H]1OC.

What is the InChIKey of 1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate?

The InChIKey is GDBRJSSSSWEIHQ-LYICHGSXSA-N. The full InChI is InChI=1S/C68H103NO15Si/c1-43(33-44(2)35-57(76-15)62-58(77-16)37-46(4)61(79-62)54(72)41-70)34-49-39-50(71)42-78-68(49)40-59(81-67(12,13)84-68)47(5)60(80-63(73)53-29-23-24-32-69(53)64(74)82-65(6,7)8)45(3)36-48-30-31-55(56(38-48)75-14)83-85(66(9,10)11,51-25-19-17-20-26-51)52-27-21-18-22-28-52/h17-22,25-28,34,36,39,44,46-48,53-62,70,72H,23-24,29-33,35,37-38,40-42H2,1-16H3/b43-34+,45-36+/t44-,46+,47+,48-,53?,54-,55+,56+,57-,58-,59-,60+,61?,62+,68+/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate has a molecular weight of 1202.65 g/mol, XLogP of 10.33, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate is sourced from PubChem (CID 134901609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).