ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate

C31H58O9Si — CID 56946978

IUPACethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)C[C@H]1C[C@@H](/C=C/C[C@@H](C[C@H](C[C@@H](C)OCOC)O[Si](C)(C)C(C)(C)C)OCOC)O[C@@H](C)O1
InChIInChI=1S/C31H58O9Si/c1-12-35-30(32)17-23(2)16-28-20-27(38-25(4)39-28)15-13-14-26(37-22-34-9)19-29(18-24(3)36-21-33-8)40-41(10,11)31(5,6)7/h13,15,17,24-29H,12,14,16,18-22H2,1-11H3/b15-13+,23-17+/t24-,25-,26+,27-,28+,29+/m1/s1
InChIKeyOJTFIUZFYQZWEX-PERUXTLISA-N
MW602.88 g/mol
LogP6.52
Rot. Bonds19

About ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate

ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate (PubChem CID 56946978) has the molecular formula C31H58O9Si and a molecular weight of 602.88 g/mol. Its IUPAC name is ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate
PubChem CID56946978
Molecular FormulaC31H58O9Si
Molecular Weight602.88 g/mol
Exact Mass602.39
IUPAC Nameethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)C[C@H]1C[C@@H](/C=C/C[C@@H](C[C@H](C[C@@H](C)OCOC)O[Si](C)(C)C(C)(C)C)OCOC)O[C@@H](C)O1
InChIInChI=1S/C31H58O9Si/c1-12-35-30(32)17-23(2)16-28-20-27(38-25(4)39-28)15-13-14-26(37-22-34-9)19-29(18-24(3)36-21-33-8)40-41(10,11)31(5,6)7/h13,15,17,24-29H,12,14,16,18-22H2,1-11H3/b15-13+,23-17+/t24-,25-,26+,27-,28+,29+/m1/s1
InChIKeyOJTFIUZFYQZWEX-PERUXTLISA-N
XLogP6.52
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.88
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate with MolForge

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Related Compounds

[(2R,4S,6S)-2,6-bis(methoxymethoxy)non-8-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 56946984
ethyl (Z)-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylbut-2-enoate
CID 143554049
(2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol
CID 53235979
ethyl (E,4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoate
CID 123856196
ethyl (4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoate
CID 123555180
[(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]oct-2-enoate
CID 24756277
ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate
CID 45101568
ethyl (2E,4E,7S,9R)-7-hydroxy-9-(methoxymethoxy)-4-methyldeca-2,4-dienoate
CID 70677343
ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]acetate
CID 10793095
(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal
CID 11611502
(2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal
CID 25170442
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-9-phenylnon-2-enoate
CID 134835436

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate (CID 56946978) is ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate is CCOC(=O)/C=C(\C)C[C@H]1C[C@@H](/C=C/C[C@@H](C[C@H](C[C@@H](C)OCOC)O[Si](C)(C)C(C)(C)C)OCOC)O[C@@H](C)O1.
What is the InChIKey of ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate?
The InChIKey is OJTFIUZFYQZWEX-PERUXTLISA-N. The full InChI is InChI=1S/C31H58O9Si/c1-12-35-30(32)17-23(2)16-28-20-27(38-25(4)39-28)15-13-14-26(37-22-34-9)19-29(18-24(3)36-21-33-8)40-41(10,11)31(5,6)7/h13,15,17,24-29H,12,14,16,18-22H2,1-11H3/b15-13+,23-17+/t24-,25-,26+,27-,28+,29+/m1/s1.
What are the key properties of ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate?
ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate has a molecular weight of 602.88 g/mol, XLogP of 6.52, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 56946978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).