methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate

C21H40O5Si — CID 58760982

IUPACmethyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate
SMILESCOC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O
InChIInChI=1S/C21H40O5Si/c1-14(13-22)18(26-27(10,11)20(4,5)6)16(3)19(24)21(7,8)15(2)12-17(23)25-9/h13-16,18H,12H2,1-11H3/t14-,15-,16+,18-/m0/s1
InChIKeyNSKTWONOCPLILU-CUSZFKRNSA-N
MW400.63 g/mol
LogP4.64
Rot. Bonds10

About methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate

methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate (PubChem CID 58760982) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate.

Molecular Properties

Compound Namemethyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate
PubChem CID58760982
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Namemethyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate
SMILESCOC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O
InChIInChI=1S/C21H40O5Si/c1-14(13-22)18(26-27(10,11)20(4,5)6)16(3)19(24)21(7,8)15(2)12-17(23)25-9/h13-16,18H,12H2,1-11H3/t14-,15-,16+,18-/m0/s1
InChIKeyNSKTWONOCPLILU-CUSZFKRNSA-N
XLogP4.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate
CID 15299290
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2S)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate
CID 102270984
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate
CID 134922783
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1S,2S)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate
CID 134922847
methyl (2R)-2-methyl-5-oxo-2-[2-tri(propan-2-yl)silyloxyethyl]heptanoate
CID 164683691
methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate
CID 10649555
methyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,12-dioxododecanoate
CID 11318949
Methyl 2,2-dimethyl-4-(formylmethyl)-8-(t-butyldimethylsiloxy)octanoate
CID 14986674
methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate
CID 59550913
Trimethylsilylmethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate
CID 59927284
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodecanoate
CID 60010217
tert-butyl (3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,4,4,6,8-pentamethyl-5-oxononanoate
CID 60018689

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate?
The IUPAC name of methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate (CID 58760982) is methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate.
What is the SMILES notation for methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate?
The canonical SMILES for methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate is COC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O.
What is the InChIKey of methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate?
The InChIKey is NSKTWONOCPLILU-CUSZFKRNSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-14(13-22)18(26-27(10,11)20(4,5)6)16(3)19(24)21(7,8)15(2)12-17(23)25-9/h13-16,18H,12H2,1-11H3/t14-,15-,16+,18-/m0/s1.
What are the key properties of methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate?
methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate has a molecular weight of 400.63 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate is sourced from PubChem (CID 58760982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).