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

IUPACmethyl (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
SMILESCOC(=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
InChIInChI=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
InChIKeyOJSFYAIXVDSEGA-SRURAYASSA-N
MW914.82 g/mol
LogP11.11
Rot. Bonds15

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 Namemethyl (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 CID139262779
Molecular FormulaC56H72ClNO4Si2
Molecular Weight914.82 g/mol
Exact Mass913.47
IUPAC Namemethyl (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
SMILESCOC(=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
InChIInChI=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
InChIKeyOJSFYAIXVDSEGA-SRURAYASSA-N
XLogP11.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.82
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-[tert-butyl(diphenyl)silyl]oxy-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
CID 17753628
ethyl (E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
CID 139262798
methyl 2-[[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-5,9-bis[[tert-butyl(diphenyl)silyl]oxy]-7-chloronona-3,6-dien-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate
CID 139262774
ethyl (2'R,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate
CID 11432947
ethyl (2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate
CID 44186082

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).