[(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate

C33H42O5Si — CID 10768955

IUPAC[(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate
SMILESC/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)CO
InChIInChI=1S/C33H42O5Si/c1-26(21-22-30(33(5,36)25-34)38-31(35)27-15-9-6-10-16-27)23-24-37-39(32(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,23,30,34,36H,21-22,24-25H2,1-5H3/b26-23+/t30-,33+/m0/s1
InChIKeyLMFCPBVKOQNAOJ-GRJGVMCHSA-N
MW546.78 g/mol
LogP5.26
Rot. Bonds12

About [(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate

[(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate (PubChem CID 10768955) has the molecular formula C33H42O5Si and a molecular weight of 546.78 g/mol. Its IUPAC name is [(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate
PubChem CID10768955
Molecular FormulaC33H42O5Si
Molecular Weight546.78 g/mol
Exact Mass546.28
IUPAC Name[(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate
SMILESC/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)CO
InChIInChI=1S/C33H42O5Si/c1-26(21-22-30(33(5,36)25-34)38-31(35)27-15-9-6-10-16-27)23-24-37-39(32(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,23,30,34,36H,21-22,24-25H2,1-5H3/b26-23+/t30-,33+/m0/s1
InChIKeyLMFCPBVKOQNAOJ-GRJGVMCHSA-N
XLogP5.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate
CID 56600054
(E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile
CID 10993491
tert-butyl-(8-chloro-3,7-dimethylocta-2,6-dienoxy)-diphenylsilane
CID 72997103
(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dien-1-ol
CID 10740934
tert-butyl-[(2E,6Z)-7-methoxy-3-methylhepta-2,6-dienoxy]-diphenylsilane
CID 10763220
tert-butyl-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]-diphenylsilane
CID 100941395
(2E,6S,7R,10E)-12-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6,10-trimethyl-7-triethylsilyloxydodeca-2,10-dien-1-ol
CID 11273873
(E)-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-2-en-1-ol
CID 135030069
(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one
CID 15942434
[(Z,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-carbamoyloxy-3-fluorohex-2-enyl] benzoate
CID 172792551
4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-en-1-ol
CID 66982894
tert-butyl-[(2E,6E,10Z)-3-ethyl-7,11-dimethyltrideca-2,6,10-trienoxy]-diphenylsilane
CID 10624878

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate?
The IUPAC name of [(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate (CID 10768955) is [(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate.
What is the SMILES notation for [(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate?
The canonical SMILES for [(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate is C/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)CO.
What is the InChIKey of [(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate?
The InChIKey is LMFCPBVKOQNAOJ-GRJGVMCHSA-N. The full InChI is InChI=1S/C33H42O5Si/c1-26(21-22-30(33(5,36)25-34)38-31(35)27-15-9-6-10-16-27)23-24-37-39(32(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,23,30,34,36H,21-22,24-25H2,1-5H3/b26-23+/t30-,33+/m0/s1.
What are the key properties of [(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate?
[(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate has a molecular weight of 546.78 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate is sourced from PubChem (CID 10768955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).