methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate

C17H34O4Si — CID 11667088

IUPACmethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate
SMILESCOC(=O)/C(C)=C/CC[C@H](C)[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O4Si/c1-13(10-9-11-14(2)16(19)20-6)15(18)12-21-22(7,8)17(3,4)5/h11,13,15,18H,9-10,12H2,1-8H3/b14-11+/t13-,15+/m0/s1
InChIKeyFBIAIZKVRFUVJW-CVXIQOAESA-N
MW330.54 g/mol
LogP3.90
Rot. Bonds8

About methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate

methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate (PubChem CID 11667088) has the molecular formula C17H34O4Si and a molecular weight of 330.54 g/mol. Its IUPAC name is methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate
PubChem CID11667088
Molecular FormulaC17H34O4Si
Molecular Weight330.54 g/mol
Exact Mass330.22
IUPAC Namemethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate
SMILESCOC(=O)/C(C)=C/CC[C@H](C)[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O4Si/c1-13(10-9-11-14(2)16(19)20-6)15(18)12-21-22(7,8)17(3,4)5/h11,13,15,18H,9-10,12H2,1-8H3/b14-11+/t13-,15+/m0/s1
InChIKeyFBIAIZKVRFUVJW-CVXIQOAESA-N
XLogP3.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11337693
methyl (2E,5S,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11372151
methyl (2E,5S,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 173665169
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
methyl (2E,4S,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethyldeca-2,8-dienoate
CID 11394194
(3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one
CID 25213182
methyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate
CID 101160694
Ethyl (2e,5s,7r)-8-{[t-butyl(dimethyl)silyl]-oxy}-7-hydroxy-5-methyloct-2-enoate
CID 129758260
methyl (E,4R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate
CID 134878333
ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
CID 134940787

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate?
The IUPAC name of methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate (CID 11667088) is methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate.
What is the SMILES notation for methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate?
The canonical SMILES for methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate is COC(=O)/C(C)=C/CC[C@H](C)[C@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate?
The InChIKey is FBIAIZKVRFUVJW-CVXIQOAESA-N. The full InChI is InChI=1S/C17H34O4Si/c1-13(10-9-11-14(2)16(19)20-6)15(18)12-21-22(7,8)17(3,4)5/h11,13,15,18H,9-10,12H2,1-8H3/b14-11+/t13-,15+/m0/s1.
What are the key properties of methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate?
methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate has a molecular weight of 330.54 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate is sourced from PubChem (CID 11667088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).