methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate

C27H40O5Si — CID 58905605

IUPACmethyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate
SMILESCC[C@@](O)(CO)C[C@@H](CCC(=O)OC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H40O5Si/c1-6-27(30,21-28)19-22(17-18-25(29)31-5)20-32-33(26(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,22,28,30H,6,17-21H2,1-5H3/t22-,27+/m1/s1
InChIKeyQHLBAQDLCFFUTH-AMGIVPHBSA-N
MW472.70 g/mol
LogP3.66
Rot. Bonds12

About methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate

methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate (PubChem CID 58905605) has the molecular formula C27H40O5Si and a molecular weight of 472.70 g/mol. Its IUPAC name is methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate.

Molecular Properties

Compound Namemethyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate
PubChem CID58905605
Molecular FormulaC27H40O5Si
Molecular Weight472.70 g/mol
Exact Mass472.26
IUPAC Namemethyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate
SMILESCC[C@@](O)(CO)C[C@@H](CCC(=O)OC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H40O5Si/c1-6-27(30,21-28)19-22(17-18-25(29)31-5)20-32-33(26(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,22,28,30H,6,17-21H2,1-5H3/t22-,27+/m1/s1
InChIKeyQHLBAQDLCFFUTH-AMGIVPHBSA-N
XLogP3.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(2S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethyl-2-(hydroxymethyl)cyclohexan-1-one;methane;methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate
CID 158622962
methyl (4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentanoate
CID 11025490
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
8-[tert-butyl(diphenyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]octan-2-one
CID 142754739
methyl 12-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]dodecanoate
CID 10256822
methyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]butanoate
CID 53492893
methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate
CID 10816311
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
methyl 12-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxypropoxy]dodecanoate
CID 10257143
methyl 9-[2-[tert-butyl(diphenyl)silyl]oxyethylamino]dodecanoate
CID 10984064
[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylamino]methanol
CID 21062594
3-[tert-butyl(diphenyl)silyl]oxy-2-(methylamino)propanoic acid
CID 86196394

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate?
The IUPAC name of methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate (CID 58905605) is methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate.
What is the SMILES notation for methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate?
The canonical SMILES for methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate is CC[C@@](O)(CO)C[C@@H](CCC(=O)OC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate?
The InChIKey is QHLBAQDLCFFUTH-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H40O5Si/c1-6-27(30,21-28)19-22(17-18-25(29)31-5)20-32-33(26(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,22,28,30H,6,17-21H2,1-5H3/t22-,27+/m1/s1.
What are the key properties of methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate?
methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate has a molecular weight of 472.70 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)octanoate is sourced from PubChem (CID 58905605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).