methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate

C27H60O6Si3 — CID 24828635

IUPACmethyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate
SMILESCOC(=O)CC[C@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H60O6Si3/c1-25(2,3)34(12,13)31-20-22(32-35(14,15)26(4,5)6)24(33-36(16,17)27(7,8)9)21(29-10)18-19-23(28)30-11/h21-22,24H,18-20H2,1-17H3/t21-,22-,24-/m0/s1
InChIKeyGJVTYTWFJWBQIQ-FIXSFTCYSA-N
MW565.03 g/mol
LogP7.76
Rot. Bonds13

About methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate

methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate (PubChem CID 24828635) has the molecular formula C27H60O6Si3 and a molecular weight of 565.03 g/mol. Its IUPAC name is methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate.

Molecular Properties

Compound Namemethyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate
PubChem CID24828635
Molecular FormulaC27H60O6Si3
Molecular Weight565.03 g/mol
Exact Mass564.37
IUPAC Namemethyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate
SMILESCOC(=O)CC[C@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H60O6Si3/c1-25(2,3)34(12,13)31-20-22(32-35(14,15)26(4,5)6)24(33-36(16,17)27(7,8)9)21(29-10)18-19-23(28)30-11/h21-22,24H,18-20H2,1-17H3/t21-,22-,24-/m0/s1
InChIKeyGJVTYTWFJWBQIQ-FIXSFTCYSA-N
XLogP7.76
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate with MolForge

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Related Compounds

methyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
CID 11737070
methyl (4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoate
CID 11219571
methyl 4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-propan-2-ylamino]-5,5-dimethoxypentanoate
CID 87060376
methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate
CID 14463532
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11817464
methyl (E,5R,6R,7S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4,5,7-trimethylnon-3-enoate
CID 102063944
methyl (3R,4S)-3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoropentanoate
CID 59806230
[(2R,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxobutan-2-yl]carbamic acid
CID 87421528
[(3S,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-1-en-3-yl]carbamic acid
CID 87421525
methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate
CID 11514981
(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]nonan-3-one
CID 132991372
propan-2-yl 5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pentanoate
CID 167430533

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate?
The IUPAC name of methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate (CID 24828635) is methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate.
What is the SMILES notation for methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate?
The canonical SMILES for methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate is COC(=O)CC[C@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate?
The InChIKey is GJVTYTWFJWBQIQ-FIXSFTCYSA-N. The full InChI is InChI=1S/C27H60O6Si3/c1-25(2,3)34(12,13)31-20-22(32-35(14,15)26(4,5)6)24(33-36(16,17)27(7,8)9)21(29-10)18-19-23(28)30-11/h21-22,24H,18-20H2,1-17H3/t21-,22-,24-/m0/s1.
What are the key properties of methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate?
methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate has a molecular weight of 565.03 g/mol, XLogP of 7.76, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyheptanoate is sourced from PubChem (CID 24828635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).