[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate

C32H47NO7Si — CID 10371107

IUPAC[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@H](CO[Si](C)(C)C(C)(C)C)N(C)C(c1ccccc1)c1ccccc1)[C@@H](C)OC(C)=O
InChIInChI=1S/C32H47NO7Si/c1-22(38-23(2)34)30(39-24(3)35)31(40-25(4)36)28(21-37-41(9,10)32(5,6)7)33(8)29(26-17-13-11-14-18-26)27-19-15-12-16-20-27/h11-20,22,28-31H,21H2,1-10H3/t22-,28+,30+,31-/m1/s1
InChIKeyOCSWWCZAFQOGEC-NKSLUFASSA-N
MW585.81 g/mol
LogP5.91
Rot. Bonds13

About [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate

[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate (PubChem CID 10371107) has the molecular formula C32H47NO7Si and a molecular weight of 585.81 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate
PubChem CID10371107
Molecular FormulaC32H47NO7Si
Molecular Weight585.81 g/mol
Exact Mass585.31
IUPAC Name[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@H](CO[Si](C)(C)C(C)(C)C)N(C)C(c1ccccc1)c1ccccc1)[C@@H](C)OC(C)=O
InChIInChI=1S/C32H47NO7Si/c1-22(38-23(2)34)30(39-24(3)35)31(40-25(4)36)28(21-37-41(9,10)32(5,6)7)33(8)29(26-17-13-11-14-18-26)27-19-15-12-16-20-27/h11-20,22,28-31H,21H2,1-10H3/t22-,28+,30+,31-/m1/s1
InChIKeyOCSWWCZAFQOGEC-NKSLUFASSA-N
XLogP5.91
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.81
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-benzhydryl-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]hydroxylamine
CID 134925763
benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 153349520
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772457
methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772458
2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethanamine
CID 11459395
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate
CID 10052471
tert-butyl-[(2R)-2-[[difluoro(oxo)-λ6-sulfanylidene]amino]-2-phenylethoxy]-dimethylsilane
CID 153432727
[(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate
CID 23254785
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826
[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
CID 10971559
tert-butyl-(2-dimethoxyphosphoryl-2-phenylethoxy)-dimethylsilane
CID 15108856

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate (CID 10371107) is [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate is CC(=O)O[C@H]([C@H](OC(C)=O)[C@H](CO[Si](C)(C)C(C)(C)C)N(C)C(c1ccccc1)c1ccccc1)[C@@H](C)OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate?
The InChIKey is OCSWWCZAFQOGEC-NKSLUFASSA-N. The full InChI is InChI=1S/C32H47NO7Si/c1-22(38-23(2)34)30(39-24(3)35)31(40-25(4)36)28(21-37-41(9,10)32(5,6)7)33(8)29(26-17-13-11-14-18-26)27-19-15-12-16-20-27/h11-20,22,28-31H,21H2,1-10H3/t22-,28+,30+,31-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate?
[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate has a molecular weight of 585.81 g/mol, XLogP of 5.91, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate is sourced from PubChem (CID 10371107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).