2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol

C24H42O8Si — CID 5469340

IUPAC2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol
SMILESCOc1ccc(COCC[C@H](C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)cc1
InChIInChI=1S/C24H42O8Si/c1-16(12-13-29-14-17-8-10-18(28-5)11-9-17)31-23-22(27)21(26)20(25)19(32-23)15-30-33(6,7)24(2,3)4/h8-11,16,19-23,25-27H,12-15H2,1-7H3/t16-,19?,20?,21?,22?,23?/m0/s1
InChIKeyJCEHMHPUDMTGQR-ABNMGAQLSA-N
MW486.68 g/mol
LogP2.84
Rot. Bonds11

About 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 5469340) has the molecular formula C24H42O8Si and a molecular weight of 486.68 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol
PubChem CID5469340
Molecular FormulaC24H42O8Si
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol
SMILESCOc1ccc(COCC[C@H](C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)cc1
InChIInChI=1S/C24H42O8Si/c1-16(12-13-29-14-17-8-10-18(28-5)11-9-17)31-23-22(27)21(26)20(25)19(32-23)15-30-33(6,7)24(2,3)4/h8-11,16,19-23,25-27H,12-15H2,1-7H3/t16-,19?,20?,21?,22?,23?/m0/s1
InChIKeyJCEHMHPUDMTGQR-ABNMGAQLSA-N
XLogP2.84
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol (CID 5469340) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol is COc1ccc(COCC[C@H](C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)cc1.
What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is JCEHMHPUDMTGQR-ABNMGAQLSA-N. The full InChI is InChI=1S/C24H42O8Si/c1-16(12-13-29-14-17-8-10-18(28-5)11-9-17)31-23-22(27)21(26)20(25)19(32-23)15-30-33(6,7)24(2,3)4/h8-11,16,19-23,25-27H,12-15H2,1-7H3/t16-,19?,20?,21?,22?,23?/m0/s1.
What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol?
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 486.68 g/mol, XLogP of 2.84, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2S)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 5469340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).