[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate

C26H34O5Si — CID 102522730

IUPAC[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate
SMILESC=C=C(c1ccccc1)[C@H](OC(=O)c1ccc(OC)cc1)[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H34O5Si/c1-8-22(19-12-10-9-11-13-19)24(23(27)18-30-32(6,7)26(2,3)4)31-25(28)20-14-16-21(29-5)17-15-20/h9-17,23-24,27H,1,18H2,2-7H3/t23-,24+/m1/s1
InChIKeyULCKEMLEFBCGSU-RPWUZVMVSA-N
MW454.64 g/mol
LogP5.47
Rot. Bonds9

About [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate

[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate (PubChem CID 102522730) has the molecular formula C26H34O5Si and a molecular weight of 454.64 g/mol. Its IUPAC name is [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate
PubChem CID102522730
Molecular FormulaC26H34O5Si
Molecular Weight454.64 g/mol
Exact Mass454.22
IUPAC Name[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate
SMILESC=C=C(c1ccccc1)[C@H](OC(=O)c1ccc(OC)cc1)[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H34O5Si/c1-8-22(19-12-10-9-11-13-19)24(23(27)18-30-32(6,7)26(2,3)4)31-25(28)20-14-16-21(29-5)17-15-20/h9-17,23-24,27H,1,18H2,2-7H3/t23-,24+/m1/s1
InChIKeyULCKEMLEFBCGSU-RPWUZVMVSA-N
XLogP5.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
CID 156755731
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypentyl] benzoate
CID 175572844
[(2R,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)pentan-3-yl] benzoate
CID 42646421
[(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate
CID 66559471
[(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate
CID 46854924
1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl benzoate
CID 168819463
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2S,4R,5R,6R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxoheptan-2-yl] benzoate
CID 66559387
(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxyphenoxy)butan-2-ol
CID 67318767

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate?
The IUPAC name of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate (CID 102522730) is [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate?
The canonical SMILES for [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate is C=C=C(c1ccccc1)[C@H](OC(=O)c1ccc(OC)cc1)[C@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate?
The InChIKey is ULCKEMLEFBCGSU-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H34O5Si/c1-8-22(19-12-10-9-11-13-19)24(23(27)18-30-32(6,7)26(2,3)4)31-25(28)20-14-16-21(29-5)17-15-20/h9-17,23-24,27H,1,18H2,2-7H3/t23-,24+/m1/s1.
What are the key properties of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate?
[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate has a molecular weight of 454.64 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 102522730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).