ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate

C30H56O6Si — CID 14059925

IUPACethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)CC[C@H]([C@](C)(CCC=C(C)C)OCOC)O1
InChIInChI=1S/C30H56O6Si/c1-13-33-27(31)24(4)17-14-18-26(36-37(11,12)28(5,6)7)30(9)21-19-25(35-30)29(8,34-22-32-10)20-15-16-23(2)3/h16-17,25-26H,13-15,18-22H2,1-12H3/b24-17+/t25-,26+,29+,30-/m1/s1
InChIKeyVWUOWFZYJSLIHC-HJMDFBRRSA-N
MW540.86 g/mol
LogP7.73
Rot. Bonds15

About ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate

ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate (PubChem CID 14059925) has the molecular formula C30H56O6Si and a molecular weight of 540.86 g/mol. Its IUPAC name is ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate
PubChem CID14059925
Molecular FormulaC30H56O6Si
Molecular Weight540.86 g/mol
Exact Mass540.38
IUPAC Nameethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)CC[C@H]([C@](C)(CCC=C(C)C)OCOC)O1
InChIInChI=1S/C30H56O6Si/c1-13-33-27(31)24(4)17-14-18-26(36-37(11,12)28(5,6)7)30(9)21-19-25(35-30)29(8,34-22-32-10)20-15-16-23(2)3/h16-17,25-26H,13-15,18-22H2,1-12H3/b24-17+/t25-,26+,29+,30-/m1/s1
InChIKeyVWUOWFZYJSLIHC-HJMDFBRRSA-N
XLogP7.73
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.86
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate with MolForge

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Related Compounds

ethyl (E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methylhept-2-enoate
CID 11580515
2-[2-(methoxymethoxy)-6-methylhept-5-en-2-yl]oxirane
CID 11435847
[(1S,4R)-4-acetyloxy-1-[(2R,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-4-[(2S,5S)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]butyl] acetate
CID 163039864
methyl (2R,5R)-2-methyl-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]oxolane-2-carboxylate
CID 11221578
ethyl (2E,6Z,10E,14E,18E)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,10,15,19,23-pentamethyltetracosa-2,6,10,14,18,22-hexaenoate
CID 15895664
[(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate
CID 162857234
[(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane
CID 11273440
ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
CID 102319360
ethyl (E,6S)-6-hydroxy-6-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
CID 16720975
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylprop-2-enoate
CID 54522680
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135798505
ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate
CID 11770193

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate?
The IUPAC name of ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate (CID 14059925) is ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate.
What is the SMILES notation for ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate?
The canonical SMILES for ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate is CCOC(=O)/C(C)=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)CC[C@H]([C@](C)(CCC=C(C)C)OCOC)O1.
What is the InChIKey of ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate?
The InChIKey is VWUOWFZYJSLIHC-HJMDFBRRSA-N. The full InChI is InChI=1S/C30H56O6Si/c1-13-33-27(31)24(4)17-14-18-26(36-37(11,12)28(5,6)7)30(9)21-19-25(35-30)29(8,34-22-32-10)20-15-16-23(2)3/h16-17,25-26H,13-15,18-22H2,1-12H3/b24-17+/t25-,26+,29+,30-/m1/s1.
What are the key properties of ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate?
ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate has a molecular weight of 540.86 g/mol, XLogP of 7.73, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate is sourced from PubChem (CID 14059925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).