[(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

C30H48O7Si — CID 24756277

IUPAC[(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
SMILESCCOC(=O)/C=C/C[C@@H](C)OC(=O)/C=C/C[C@@H](C[C@@H](C)OCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H48O7Si/c1-10-34-28(31)15-11-13-23(2)36-29(32)16-12-14-27(37-38(8,9)30(4,5)6)21-24(3)35-22-25-17-19-26(33-7)20-18-25/h11-12,15-20,23-24,27H,10,13-14,21-22H2,1-9H3/b15-11+,16-12+/t23-,24-,27+/m1/s1
InChIKeyOPAVFUFMQZTSMA-MJAZXQLXSA-N
MW548.79 g/mol
LogP6.77
Rot. Bonds16

About [(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

[(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 (PubChem CID 24756277) has the molecular formula C30H48O7Si and a molecular weight of 548.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID24756277
Molecular FormulaC30H48O7Si
Molecular Weight548.79 g/mol
Exact Mass548.32
IUPAC Name[(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
SMILESCCOC(=O)/C=C/C[C@@H](C)OC(=O)/C=C/C[C@@H](C[C@@H](C)OCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H48O7Si/c1-10-34-28(31)15-11-13-23(2)36-29(32)16-12-14-27(37-38(8,9)30(4,5)6)21-24(3)35-22-25-17-19-26(33-7)20-18-25/h11-12,15-20,23-24,27H,10,13-14,21-22H2,1-9H3/b15-11+,16-12+/t23-,24-,27+/m1/s1
InChIKeyOPAVFUFMQZTSMA-MJAZXQLXSA-N
XLogP6.77
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.79
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate
CID 45101568
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pent-2-enoate
CID 11703319
ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate
CID 102142229
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
CID 71469752
ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate
CID 134944528
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-9-phenylnon-2-enoate
CID 134835436
(4S,7E,10R)-4-[tert-butyl(dimethyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-10-methylundeca-1,7-dien-6-one
CID 134843160
ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
CID 15449658
ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
CID 101257963
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)/C=C/C[C@@H](C)OC(=O)/C=C/C[C@@H](C[C@@H](C)OCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is OPAVFUFMQZTSMA-MJAZXQLXSA-N. The full InChI is InChI=1S/C30H48O7Si/c1-10-34-28(31)15-11-13-23(2)36-29(32)16-12-14-27(37-38(8,9)30(4,5)6)21-24(3)35-22-25-17-19-26(33-7)20-18-25/h11-12,15-20,23-24,27H,10,13-14,21-22H2,1-9H3/b15-11+,16-12+/t23-,24-,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 548.79 g/mol, XLogP of 6.77, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 24756277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).