methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate

C25H52O5Si2 — CID 102063944

IUPACmethyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate
SMILESCOC(=O)C/C=C(\C)[C@@H](C)[C@@H](O)[C@H](C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O5Si2/c1-18(15-16-22(26)28-10)19(2)23(27)20(3)21(30-32(13,14)25(7,8)9)17-29-31(11,12)24(4,5)6/h15,19-21,23,27H,16-17H2,1-14H3/b18-15+/t19-,20-,21?,23-/m1/s1
InChIKeyWWGNBKSPBWQMTJ-YLIDRIOHSA-N
MW488.86 g/mol
LogP6.54
Rot. Bonds11

About methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate

methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate (PubChem CID 102063944) has the molecular formula C25H52O5Si2 and a molecular weight of 488.86 g/mol. Its IUPAC name is methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate.

Molecular Properties

Compound Namemethyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate
PubChem CID102063944
Molecular FormulaC25H52O5Si2
Molecular Weight488.86 g/mol
Exact Mass488.34
IUPAC Namemethyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate
SMILESCOC(=O)C/C=C(\C)[C@@H](C)[C@@H](O)[C@H](C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O5Si2/c1-18(15-16-22(26)28-10)19(2)23(27)20(3)21(30-32(13,14)25(7,8)9)17-29-31(11,12)24(4,5)6/h15,19-21,23,27H,16-17H2,1-14H3/b18-15+/t19-,20-,21?,23-/m1/s1
InChIKeyWWGNBKSPBWQMTJ-YLIDRIOHSA-N
XLogP6.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.86
LogP ≤ 56.54
H-Bond Donors ≤ 51
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 (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate with MolForge

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Related Compounds

methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate
CID 11723324
methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate
CID 11195586
methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate
CID 24828635
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11817464
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 14264897
[(2R,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxobutan-2-yl]carbamic acid
CID 87421528
(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]non-1-en-3-one
CID 132991371
methyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
CID 11737070
(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]nonan-3-one
CID 132991372
methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate
CID 11514981
[(3S,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-1-en-3-yl]carbamic acid
CID 87421525
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate?
The IUPAC name of methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate (CID 102063944) is methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate.
What is the SMILES notation for methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate?
The canonical SMILES for methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate is COC(=O)C/C=C(\C)[C@@H](C)[C@@H](O)[C@H](C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate?
The InChIKey is WWGNBKSPBWQMTJ-YLIDRIOHSA-N. The full InChI is InChI=1S/C25H52O5Si2/c1-18(15-16-22(26)28-10)19(2)23(27)20(3)21(30-32(13,14)25(7,8)9)17-29-31(11,12)24(4,5)6/h15,19-21,23,27H,16-17H2,1-14H3/b18-15+/t19-,20-,21?,23-/m1/s1.
What are the key properties of methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate?
methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate has a molecular weight of 488.86 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate is sourced from PubChem (CID 102063944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).