methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate

C21H44O6Si2 — CID 135015607

IUPACmethyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O6Si2/c1-20(2,3)28(8,9)26-16(13-12-14-18(23)25-7)19(24)17(15-22)27-29(10,11)21(4,5)6/h12,14,16-17,19,22,24H,13,15H2,1-11H3/b14-12+/t16-,17-,19+/m0/s1
InChIKeyZEJNMFNZLFFIGU-NMJWJYOZSA-N
MW448.75 g/mol
LogP4.24
Rot. Bonds10

About methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate

methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate (PubChem CID 135015607) has the molecular formula C21H44O6Si2 and a molecular weight of 448.75 g/mol. Its IUPAC name is methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate
PubChem CID135015607
Molecular FormulaC21H44O6Si2
Molecular Weight448.75 g/mol
Exact Mass448.27
IUPAC Namemethyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O6Si2/c1-20(2,3)28(8,9)26-16(13-12-14-18(23)25-7)19(24)17(15-22)27-29(10,11)21(4,5)6/h12,14,16-17,19,22,24H,13,15H2,1-11H3/b14-12+/t16-,17-,19+/m0/s1
InChIKeyZEJNMFNZLFFIGU-NMJWJYOZSA-N
XLogP4.24
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyloct-2-enoate
CID 10958075
ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
methyl (E,4R,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate
CID 11290062
ethyl (E,4R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxyhept-2-enoate
CID 11290125
ethyl (E,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-2-enoate
CID 11358559
methyl (2E,4S,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethyldeca-2,8-dienoate
CID 11394194
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 13006406
ethyl (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate
CID 24756275
(E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid
CID 24756330
ethyl (E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyhept-2-enoate
CID 24873841
methyl (E,7R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynon-2-enoate
CID 24949356
methyl (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methylnona-2,4-dienoate
CID 25022838

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate?
The IUPAC name of methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate (CID 135015607) is methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate.
What is the SMILES notation for methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate?
The canonical SMILES for methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate is COC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate?
The InChIKey is ZEJNMFNZLFFIGU-NMJWJYOZSA-N. The full InChI is InChI=1S/C21H44O6Si2/c1-20(2,3)28(8,9)26-16(13-12-14-18(23)25-7)19(24)17(15-22)27-29(10,11)21(4,5)6/h12,14,16-17,19,22,24H,13,15H2,1-11H3/b14-12+/t16-,17-,19+/m0/s1.
What are the key properties of methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate?
methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate has a molecular weight of 448.75 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate is sourced from PubChem (CID 135015607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).