Methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate

C₅₆H₇₂ClNO₄Si₂ — CID 139262779

About Methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate

Methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate (PubChem CID 139262779) has the molecular formula C₅₆H₇₂ClNO₄Si₂ and a molecular weight of 914.82 g/mol. Its IUPAC name is methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate.

Molecular Properties

• Compound Name: Methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate
• PubChem CID: 139262779
• Molecular Formula: C₅₆H₇₂ClNO₄Si₂
• Molecular Weight: 914.82 g/mol
• Exact Mass: 913.47
• IUPAC Name: methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate
• SMILES: COC(=O)C1=CC[C@H]2CCC[C@]3(CCC[C@@H]3[C@@H](C)/C=C/[C@H](/C=C(\Cl)CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C1
• InChI: InChI=1S/C56H72ClNO4Si2/c1-43(52-32-22-39-56(52)38-21-23-46-35-34-44(42-58(46)56)53(59)60-8)33-36-47(62-64(55(5,6)7,50-28-17-11-18-29-50)51-30-19-12-20-31-51)41-45(57)37-40-61-63(54(2,3)4,48-24-13-9-14-25-48)49-26-15-10-16-27-49/h9-20,24-31,33-34,36,41,43,46-47,52H,21-23,32,35,37-40,42H2,1-8H3/b36-33+,45-41-/t43-,46+,47+,52+,56+/m0/s1
• InChIKey: OJSFYAIXVDSEGA-SRURAYASSA-N
• XLogP: 11.11
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.82
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 Methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate?

The IUPAC name of Methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate (CID 139262779) is methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate.

What is the SMILES notation for Methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate?

The canonical SMILES for Methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate is COC(=O)C1=CC[C@H]2CCC[C@]3(CCC[C@@H]3[C@@H](C)/C=C/[C@H](/C=C(\Cl)CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C1.

What is the InChIKey of Methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate?

The InChIKey is OJSFYAIXVDSEGA-SRURAYASSA-N. The full InChI is InChI=1S/C56H72ClNO4Si2/c1-43(52-32-22-39-56(52)38-21-23-46-35-34-44(42-58(46)56)53(59)60-8)33-36-47(62-64(55(5,6)7,50-28-17-11-18-29-50)51-30-19-12-20-31-51)41-45(57)37-40-61-63(54(2,3)4,48-24-13-9-14-25-48)49-26-15-10-16-27-49/h9-20,24-31,33-34,36,41,43,46-47,52H,21-23,32,35,37-40,42H2,1-8H3/b36-33+,45-41-/t43-,46+,47+,52+,56+/m0/s1.

What are the key properties of Methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate?

Methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate has a molecular weight of 914.82 g/mol, XLogP of 11.11, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2'R,6S,9aR)-2'-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate is sourced from PubChem (CID 139262779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139262779 — identifiers, structure, computed properties (public domain)

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