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

C18H36O4Si — CID 11645897

IUPACethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@H](C)[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-9-21-17(20)15(3)12-10-11-14(2)16(19)13-22-23(7,8)18(4,5)6/h12,14,16,19H,9-11,13H2,1-8H3/b15-12+/t14-,16+/m0/s1
InChIKeySAZYWLVEHXSGFH-FVQZFCNMSA-N
MW344.57 g/mol
LogP4.29
Rot. Bonds9

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

ethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate (PubChem CID 11645897) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is ethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate
PubChem CID11645897
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Nameethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@H](C)[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-9-21-17(20)15(3)12-10-11-14(2)16(19)13-22-23(7,8)18(4,5)6/h12,14,16,19H,9-11,13H2,1-8H3/b15-12+/t14-,16+/m0/s1
InChIKeySAZYWLVEHXSGFH-FVQZFCNMSA-N
XLogP4.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.29
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
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
(2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid
CID 134962316

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate?
The IUPAC name of ethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate (CID 11645897) is ethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate.
What is the SMILES notation for ethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate?
The canonical SMILES for ethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate is CCOC(=O)/C(C)=C/CC[C@H](C)[C@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate?
The InChIKey is SAZYWLVEHXSGFH-FVQZFCNMSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-9-21-17(20)15(3)12-10-11-14(2)16(19)13-22-23(7,8)18(4,5)6/h12,14,16,19H,9-11,13H2,1-8H3/b15-12+/t14-,16+/m0/s1.
What are the key properties of ethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate?
ethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate has a molecular weight of 344.57 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S,7S)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,6-dimethyloct-2-enoate is sourced from PubChem (CID 11645897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).