[(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

C42H64O7Si3 — CID 66559387

IUPAC[(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
SMILESC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C42H64O7Si3/c1-31(48-52(42(8,9)10,33-26-20-16-21-27-33)34-28-22-17-23-29-34)36(43)38(49-51(13,14)41(5,6)7)37(44)35(30-46-50(11,12)40(2,3)4)47-39(45)32-24-18-15-19-25-32/h15-29,31,35-36,38,43H,30H2,1-14H3/t31-,35+,36-,38-/m1/s1
InChIKeyRBRVLQCDQKZHRR-ZXUFQHJVSA-N
MW765.23 g/mol
LogP8.52
Rot. Bonds15

About [(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

[(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 (PubChem CID 66559387) has the molecular formula C42H64O7Si3 and a molecular weight of 765.23 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID66559387
Molecular FormulaC42H64O7Si3
Molecular Weight765.23 g/mol
Exact Mass764.40
IUPAC Name[(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
SMILESC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C42H64O7Si3/c1-31(48-52(42(8,9)10,33-26-20-16-21-27-33)34-28-22-17-23-29-34)36(43)38(49-51(13,14)41(5,6)7)37(44)35(30-46-50(11,12)40(2,3)4)47-39(45)32-24-18-15-19-25-32/h15-29,31,35-36,38,43H,30H2,1-14H3/t31-,35+,36-,38-/m1/s1
InChIKeyRBRVLQCDQKZHRR-ZXUFQHJVSA-N
XLogP8.52
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.23
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate
CID 101036712
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
(2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]decan-3-one
CID 11135753
[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate
CID 11152252
[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypentyl] benzoate
CID 175572844
(2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-phenylhexan-1-one
CID 122207638
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol
CID 102257239
[(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate
CID 53495958
[5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate
CID 163284383
[(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate
CID 101079538

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is RBRVLQCDQKZHRR-ZXUFQHJVSA-N. The full InChI is InChI=1S/C42H64O7Si3/c1-31(48-52(42(8,9)10,33-26-20-16-21-27-33)34-28-22-17-23-29-34)36(43)38(49-51(13,14)41(5,6)7)37(44)35(30-46-50(11,12)40(2,3)4)47-39(45)32-24-18-15-19-25-32/h15-29,31,35-36,38,43H,30H2,1-14H3/t31-,35+,36-,38-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 765.23 g/mol, XLogP of 8.52, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 66559387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).