tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate

C39H80O6Si3 — CID 57342229

IUPACtert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
SMILESCC[Si](CC)(CC)O[C@@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C(C)=O)C(C)(C)[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H80O6Si3/c1-23-48(24-2,25-3)45-35(30(6)34(29(5)26-28(4)31(7)40)44-47(21,22)38(14,15)16)39(17,18)32(27-33(41)42-36(8,9)10)43-46(19,20)37(11,12)13/h26,28,30,32,34-35H,23-25,27H2,1-22H3/b29-26+/t28-,30-,32-,34+,35+/m1/s1
InChIKeyHKSWGAMIZHQXCD-SXMXUDGNSA-N
MW729.32 g/mol
LogP11.72
Rot. Bonds18

About tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate

tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate (PubChem CID 57342229) has the molecular formula C39H80O6Si3 and a molecular weight of 729.32 g/mol. Its IUPAC name is tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate.

Molecular Properties

Compound Nametert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
PubChem CID57342229
Molecular FormulaC39H80O6Si3
Molecular Weight729.32 g/mol
Exact Mass728.53
IUPAC Nametert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
SMILESCC[Si](CC)(CC)O[C@@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C(C)=O)C(C)(C)[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H80O6Si3/c1-23-48(24-2,25-3)45-35(30(6)34(29(5)26-28(4)31(7)40)44-47(21,22)38(14,15)16)39(17,18)32(27-33(41)42-36(8,9)10)43-46(19,20)37(11,12)13/h26,28,30,32,34-35H,23-25,27H2,1-22H3/b29-26+/t28-,30-,32-,34+,35+/m1/s1
InChIKeyHKSWGAMIZHQXCD-SXMXUDGNSA-N
XLogP11.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.32
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate with MolForge

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Related Compounds

methyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 102399782
ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
CID 10838207
ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate
CID 11228277
(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
CID 11263235
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11372492
prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 11468249
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11718207
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(2S)-4-oxopentan-2-yl]-1-oxacyclododec-9-en-2-one
CID 12000578

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate?
The IUPAC name of tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate (CID 57342229) is tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate.
What is the SMILES notation for tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate?
The canonical SMILES for tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate is CC[Si](CC)(CC)O[C@@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C(C)=O)C(C)(C)[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate?
The InChIKey is HKSWGAMIZHQXCD-SXMXUDGNSA-N. The full InChI is InChI=1S/C39H80O6Si3/c1-23-48(24-2,25-3)45-35(30(6)34(29(5)26-28(4)31(7)40)44-47(21,22)38(14,15)16)39(17,18)32(27-33(41)42-36(8,9)10)43-46(19,20)37(11,12)13/h26,28,30,32,34-35H,23-25,27H2,1-22H3/b29-26+/t28-,30-,32-,34+,35+/m1/s1.
What are the key properties of tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate?
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate has a molecular weight of 729.32 g/mol, XLogP of 11.72, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate is sourced from PubChem (CID 57342229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).