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

C58H76ClNO4Si2 — CID 139262774

IUPACmethyl 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
SMILESC=CC[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)/C=C/[C@H](/C=C(\Cl)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1CC(=C)C(=O)OC
InChIInChI=1S/C58H76ClNO4Si2/c1-11-26-48-27-24-40-58(60(48)44-46(3)55(61)62-10)41-25-36-54(58)45(2)37-38-49(64-66(57(7,8)9,52-32-20-14-21-33-52)53-34-22-15-23-35-53)43-47(59)39-42-63-65(56(4,5)6,50-28-16-12-17-29-50)51-30-18-13-19-31-51/h11-23,28-35,37-38,43,45,48-49,54H,1,3,24-27,36,39-42,44H2,2,4-10H3/b38-37+,47-43-/t45-,48-,49+,54+,58+/m0/s1
InChIKeyCMONTYLWJIPBMT-CWEURZJOSA-N
MW942.87 g/mol
LogP11.91
Rot. Bonds19

About 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

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 (PubChem CID 139262774) has the molecular formula C58H76ClNO4Si2 and a molecular weight of 942.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID139262774
Molecular FormulaC58H76ClNO4Si2
Molecular Weight942.87 g/mol
Exact Mass941.50
IUPAC Namemethyl 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
SMILESC=CC[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)/C=C/[C@H](/C=C(\Cl)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1CC(=C)C(=O)OC
InChIInChI=1S/C58H76ClNO4Si2/c1-11-26-48-27-24-40-58(60(48)44-46(3)55(61)62-10)41-25-36-54(58)45(2)37-38-49(64-66(57(7,8)9,52-32-20-14-21-33-52)53-34-22-15-23-35-53)43-47(59)39-42-63-65(56(4,5)6,50-28-16-12-17-29-50)51-30-18-13-19-31-51/h11-23,28-35,37-38,43,45,48-49,54H,1,3,24-27,36,39-42,44H2,2,4-10H3/b38-37+,47-43-/t45-,48-,49+,54+,58+/m0/s1
InChIKeyCMONTYLWJIPBMT-CWEURZJOSA-N
XLogP11.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.87
LogP ≤ 511.91
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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'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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)/C=C/[C@H](/C=C(\Cl)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1CC(=C)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is CMONTYLWJIPBMT-CWEURZJOSA-N. The full InChI is InChI=1S/C58H76ClNO4Si2/c1-11-26-48-27-24-40-58(60(48)44-46(3)55(61)62-10)41-25-36-54(58)45(2)37-38-49(64-66(57(7,8)9,52-32-20-14-21-33-52)53-34-22-15-23-35-53)43-47(59)39-42-63-65(56(4,5)6,50-28-16-12-17-29-50)51-30-18-13-19-31-51/h11-23,28-35,37-38,43,45,48-49,54H,1,3,24-27,36,39-42,44H2,2,4-10H3/b38-37+,47-43-/t45-,48-,49+,54+,58+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 942.87 g/mol, XLogP of 11.91, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139262774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).