2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate

C39H78O6Si3 — CID 134875791

IUPAC2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate
SMILESCO/C=C\[C@@H]1C[C@]1(C)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H78O6Si3/c1-29(21-20-23-39(11)28-31(39)22-24-42-12)34(45-48(18,19)37(6,7)8)30(2)35(41)38(9,10)32(44-47(16,17)36(3,4)5)27-33(40)43-25-26-46(13,14)15/h22,24,29-32,34H,20-21,23,25-28H2,1-19H3/b24-22-/t29-,30+,31+,32-,34-,39-/m0/s1
InChIKeyGNFJSPQKBXEWGW-ZFXKQBLJSA-N
MW727.30 g/mol
LogP11.26
Rot. Bonds20

About 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate

2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate (PubChem CID 134875791) has the molecular formula C39H78O6Si3 and a molecular weight of 727.30 g/mol. Its IUPAC name is 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate
PubChem CID134875791
Molecular FormulaC39H78O6Si3
Molecular Weight727.30 g/mol
Exact Mass726.51
IUPAC Name2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate
SMILESCO/C=C\[C@@H]1C[C@]1(C)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H78O6Si3/c1-29(21-20-23-39(11)28-31(39)22-24-42-12)34(45-48(18,19)37(6,7)8)30(2)35(41)38(9,10)32(44-47(16,17)36(3,4)5)27-33(40)43-25-26-46(13,14)15/h22,24,29-32,34H,20-21,23,25-28H2,1-19H3/b24-22-/t29-,30+,31+,32-,34-,39-/m0/s1
InChIKeyGNFJSPQKBXEWGW-ZFXKQBLJSA-N
XLogP11.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.30
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 10280560
(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11767431
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1R,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate
CID 134875312
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1R,2R)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate
CID 134875434
(4S,7R,8S,9S,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-ethenyl-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 134956993
[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
CID 11169734
(3s,6r,7s,8s)-3,7-Bis-(tert-butyl-dimethyl-silanyloxy)-4,4,6,8-tetramethyl-5-oxo-dec-9-enoic acid
CID 11225810
(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid
CID 11352566
(4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 11354084
tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
CID 11398827
3,7-Bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 22121312
(10E,13Z)-(4S,7R,8S,9S,16S)-16-Acetyl-4,8-bis-(tert-butyl-dimethyl-silanyloxy)-5,5,7,9,13-pentamethyl-oxacyclohexadeca-10,13-diene-2,6-dione
CID 46193183

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate?
The IUPAC name of 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate (CID 134875791) is 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate.
What is the SMILES notation for 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate?
The canonical SMILES for 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate is CO/C=C\[C@@H]1C[C@]1(C)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate?
The InChIKey is GNFJSPQKBXEWGW-ZFXKQBLJSA-N. The full InChI is InChI=1S/C39H78O6Si3/c1-29(21-20-23-39(11)28-31(39)22-24-42-12)34(45-48(18,19)37(6,7)8)30(2)35(41)38(9,10)32(44-47(16,17)36(3,4)5)27-33(40)43-25-26-46(13,14)15/h22,24,29-32,34H,20-21,23,25-28H2,1-19H3/b24-22-/t29-,30+,31+,32-,34-,39-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate?
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate has a molecular weight of 727.30 g/mol, XLogP of 11.26, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate is sourced from PubChem (CID 134875791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).