ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate

C28H46O5S2Si — CID 11180433

IUPACethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate
SMILESCCOC(=O)CC(O)C[C@@H](O)C[C@@H](CC1(/C=C/c2ccccc2)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H46O5S2Si/c1-7-32-26(31)20-24(30)18-23(29)19-25(33-36(5,6)27(2,3)4)21-28(34-16-11-17-35-28)15-14-22-12-9-8-10-13-22/h8-10,12-15,23-25,29-30H,7,11,16-21H2,1-6H3/b15-14+/t23-,24?,25+/m1/s1
InChIKeyJVIHJSOMWSFZKU-YDRDGYOISA-N
MW554.89 g/mol
LogP6.50
Rot. Bonds13

About ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate

ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate (PubChem CID 11180433) has the molecular formula C28H46O5S2Si and a molecular weight of 554.89 g/mol. Its IUPAC name is ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate.

Molecular Properties

Compound Nameethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate
PubChem CID11180433
Molecular FormulaC28H46O5S2Si
Molecular Weight554.89 g/mol
Exact Mass554.26
IUPAC Nameethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate
SMILESCCOC(=O)CC(O)C[C@@H](O)C[C@@H](CC1(/C=C/c2ccccc2)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H46O5S2Si/c1-7-32-26(31)20-24(30)18-23(29)19-25(33-36(5,6)27(2,3)4)21-28(34-16-11-17-35-28)15-14-22-12-9-8-10-13-22/h8-10,12-15,23-25,29-30H,7,11,16-21H2,1-6H3/b15-14+/t23-,24?,25+/m1/s1
InChIKeyJVIHJSOMWSFZKU-YDRDGYOISA-N
XLogP6.50
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.89
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-phenylheptanoate
CID 101483549
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate
CID 11123955
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
CID 101388834
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate
CID 10993437
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoic acid;ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-isocyanobutanoate;ethyl (3S)-3-hydroxy-4-isocyanobutanoate
CID 158746361
(E)-5-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-4,4-dimethyl-1-phenylpent-1-en-3-ol
CID 14894503
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate?
The IUPAC name of ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate (CID 11180433) is ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate.
What is the SMILES notation for ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate?
The canonical SMILES for ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate is CCOC(=O)CC(O)C[C@@H](O)C[C@@H](CC1(/C=C/c2ccccc2)SCCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate?
The InChIKey is JVIHJSOMWSFZKU-YDRDGYOISA-N. The full InChI is InChI=1S/C28H46O5S2Si/c1-7-32-26(31)20-24(30)18-23(29)19-25(33-36(5,6)27(2,3)4)21-28(34-16-11-17-35-28)15-14-22-12-9-8-10-13-22/h8-10,12-15,23-25,29-30H,7,11,16-21H2,1-6H3/b15-14+/t23-,24?,25+/m1/s1.
What are the key properties of ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate?
ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate has a molecular weight of 554.89 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate is sourced from PubChem (CID 11180433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).