[4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate

C28H52O5Si2 — CID 24750336

IUPAC[4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate
SMILESC[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H52O5Si2/c1-20(23(29)19-31-34(11,12)27(5,6)7)24(33-35(13,14)28(8,9)10)21-15-17-22(18-16-21)32-25(30)26(2,3)4/h15-18,20,23-24,29H,19H2,1-14H3/t20-,23+,24-/m0/s1
InChIKeyHISBEXBUQBKZCR-ZTCOLXNVSA-N
MW524.89 g/mol
LogP7.72
Rot. Bonds9

About [4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate

[4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 24750336) has the molecular formula C28H52O5Si2 and a molecular weight of 524.89 g/mol. Its IUPAC name is [4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate
PubChem CID24750336
Molecular FormulaC28H52O5Si2
Molecular Weight524.89 g/mol
Exact Mass524.34
IUPAC Name[4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate
SMILESC[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H52O5Si2/c1-20(23(29)19-31-34(11,12)27(5,6)7)24(33-35(13,14)28(8,9)10)21-15-17-22(18-16-21)32-25(30)26(2,3)4/h15-18,20,23-24,29H,19H2,1-14H3/t20-,23+,24-/m0/s1
InChIKeyHISBEXBUQBKZCR-ZTCOLXNVSA-N
XLogP7.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.89
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate (CID 24750336) is [4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate is C[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is HISBEXBUQBKZCR-ZTCOLXNVSA-N. The full InChI is InChI=1S/C28H52O5Si2/c1-20(23(29)19-31-34(11,12)27(5,6)7)24(33-35(13,14)28(8,9)10)21-15-17-22(18-16-21)32-25(30)26(2,3)4/h15-18,20,23-24,29H,19H2,1-14H3/t20-,23+,24-/m0/s1.
What are the key properties of [4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate?
[4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 524.89 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methylbutyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 24750336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).