methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate

C14H28O5Si — CID 71567019

IUPACmethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](OC)[C@@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O5Si/c1-14(2,3)20(6,7)19-10-11(15)12(17-4)8-9-13(16)18-5/h8-9,11-12,15H,10H2,1-7H3/b9-8+/t11-,12+/m0/s1
InChIKeySACNRVWFFYPOIT-VDTGWRSZSA-N
MW304.46 g/mol
LogP2.11
Rot. Bonds7

About methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate

methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate (PubChem CID 71567019) has the molecular formula C14H28O5Si and a molecular weight of 304.46 g/mol. Its IUPAC name is methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate
PubChem CID71567019
Molecular FormulaC14H28O5Si
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Namemethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](OC)[C@@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O5Si/c1-14(2,3)20(6,7)19-10-11(15)12(17-4)8-9-13(16)18-5/h8-9,11-12,15H,10H2,1-7H3/b9-8+/t11-,12+/m0/s1
InChIKeySACNRVWFFYPOIT-VDTGWRSZSA-N
XLogP2.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Ethyl-(4S,6-octadienoate
CID 5468988
Methyl (2E)(4S)-6-hydroxy-5,5-dimethyl-4-(1,1,2,2-tetramethyl-1-silapropoxy)hex-2-enoate
CID 10935552
Ethyl (4R*,5R*)-(E)-4-hydroxy-5-(tert-butyldimethylsilyl)oxy-2-hexenoate
CID 11493008
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
CID 10220446
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
[(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate
CID 11508665
(2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one
CID 11624020
methyl (E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypent-2-enoate
CID 17756451
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

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate?
The IUPAC name of methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate (CID 71567019) is methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate.
What is the SMILES notation for methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate?
The canonical SMILES for methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate is COC(=O)/C=C/[C@@H](OC)[C@@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate?
The InChIKey is SACNRVWFFYPOIT-VDTGWRSZSA-N. The full InChI is InChI=1S/C14H28O5Si/c1-14(2,3)20(6,7)19-10-11(15)12(17-4)8-9-13(16)18-5/h8-9,11-12,15H,10H2,1-7H3/b9-8+/t11-,12+/m0/s1.
What are the key properties of methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate?
methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate has a molecular weight of 304.46 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate is sourced from PubChem (CID 71567019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).