[(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate

C39H52O5Si — CID 56833322

IUPAC[(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate
SMILESCC(=O)OC(/C=C/CCCC1(O)CC[C@H](C)[C@@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1)c1ccccc1
InChIInChI=1S/C39H52O5Si/c1-31-27-29-39(41,28-17-9-16-25-37(43-32(2)40)33-19-10-6-11-20-33)44-36(31)26-18-30-42-45(38(3,4)5,34-21-12-7-13-22-34)35-23-14-8-15-24-35/h6-8,10-16,19-25,31,36-37,41H,9,17-18,26-30H2,1-5H3/b25-16+/t31-,36+,37?,39?/m0/s1
InChIKeyVGXGYJIQPHWIRV-ULCQQXDJSA-N
MW628.93 g/mol
LogP7.88
Rot. Bonds14

About [(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate

[(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate (PubChem CID 56833322) has the molecular formula C39H52O5Si and a molecular weight of 628.93 g/mol. Its IUPAC name is [(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate
PubChem CID56833322
Molecular FormulaC39H52O5Si
Molecular Weight628.93 g/mol
Exact Mass628.36
IUPAC Name[(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate
SMILESCC(=O)OC(/C=C/CCCC1(O)CC[C@H](C)[C@@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1)c1ccccc1
InChIInChI=1S/C39H52O5Si/c1-31-27-29-39(41,28-17-9-16-25-37(43-32(2)40)33-19-10-6-11-20-33)44-36(31)26-18-30-42-45(38(3,4)5,34-21-12-7-13-22-34)35-23-14-8-15-24-35/h6-8,10-16,19-25,31,36-37,41H,9,17-18,26-30H2,1-5H3/b25-16+/t31-,36+,37?,39?/m0/s1
InChIKeyVGXGYJIQPHWIRV-ULCQQXDJSA-N
XLogP7.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.93
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(2R,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]-3-hydroxypropanoate
CID 101042951
[(3S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 135021145
[(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate
CID 11828074
[(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
CID 70658574
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]propanoate
CID 11028378
[(E)-7-[tert-butyl(diphenyl)silyl]oxyoct-5-enyl] acetate
CID 58918269
tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane
CID 135055431
(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde
CID 89338417
tert-butyl-[(Z)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylpent-4-enoxy]-diphenylsilane
CID 23242491
ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
CID 169097971
(E,4S)-9-[tert-butyl(diphenyl)silyl]oxynon-5-en-1-yn-4-ol
CID 11303939
tert-butyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2S,3R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxiran-2-yl]propanoate
CID 10974553

Frequently Asked Questions

What is the IUPAC name of [(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate?
The IUPAC name of [(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate (CID 56833322) is [(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate.
What is the SMILES notation for [(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate?
The canonical SMILES for [(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate is CC(=O)OC(/C=C/CCCC1(O)CC[C@H](C)[C@@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1)c1ccccc1.
What is the InChIKey of [(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate?
The InChIKey is VGXGYJIQPHWIRV-ULCQQXDJSA-N. The full InChI is InChI=1S/C39H52O5Si/c1-31-27-29-39(41,28-17-9-16-25-37(43-32(2)40)33-19-10-6-11-20-33)44-36(31)26-18-30-42-45(38(3,4)5,34-21-12-7-13-22-34)35-23-14-8-15-24-35/h6-8,10-16,19-25,31,36-37,41H,9,17-18,26-30H2,1-5H3/b25-16+/t31-,36+,37?,39?/m0/s1.
What are the key properties of [(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate?
[(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate has a molecular weight of 628.93 g/mol, XLogP of 7.88, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate is sourced from PubChem (CID 56833322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).