methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate

C23H48O6Si2 — CID 89198256

IUPACmethyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate
SMILESCOC(=O)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O
InChIInChI=1S/C23H48O6Si2/c1-16(15-24)18(28-30(11,12)22(3,4)5)17(2)19(20(26-9)21(25)27-10)29-31(13,14)23(6,7)8/h15-20H,1-14H3/t16-,17+,18-,19+,20-/m0/s1
InChIKeyBXCORQQXKCMAKJ-YHDCXSKOSA-N
MW476.80 g/mol
LogP5.43
Rot. Bonds11

About methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate

methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate (PubChem CID 89198256) has the molecular formula C23H48O6Si2 and a molecular weight of 476.80 g/mol. Its IUPAC name is methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate
PubChem CID89198256
Molecular FormulaC23H48O6Si2
Molecular Weight476.80 g/mol
Exact Mass476.30
IUPAC Namemethyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate
SMILESCOC(=O)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O
InChIInChI=1S/C23H48O6Si2/c1-16(15-24)18(28-30(11,12)22(3,4)5)17(2)19(20(26-9)21(25)27-10)29-31(13,14)23(6,7)8/h15-20H,1-14H3/t16-,17+,18-,19+,20-/m0/s1
InChIKeyBXCORQQXKCMAKJ-YHDCXSKOSA-N
XLogP5.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl (5S,6S)-5,6-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-7-oxoheptanoate
CID 14463532
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 10950338
methyl 2-[(2S,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-formyloxan-2-yl]acetate
CID 11316799
methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate
CID 25170444
methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate
CID 25170448
(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
(2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoic acid
CID 54578144
methyl (2S,3R,4S,5R,6S)-3-methoxy-2,4,6-trimethyl-7-oxo-5-triethylsilyloxyheptanoate
CID 134879224
[(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate
CID 135017575
methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate
CID 135020846
(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid
CID 135043551

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate?
The IUPAC name of methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate (CID 89198256) is methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate.
What is the SMILES notation for methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate?
The canonical SMILES for methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate is COC(=O)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O.
What is the InChIKey of methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate?
The InChIKey is BXCORQQXKCMAKJ-YHDCXSKOSA-N. The full InChI is InChI=1S/C23H48O6Si2/c1-16(15-24)18(28-30(11,12)22(3,4)5)17(2)19(20(26-9)21(25)27-10)29-31(13,14)23(6,7)8/h15-20H,1-14H3/t16-,17+,18-,19+,20-/m0/s1.
What are the key properties of methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate?
methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate has a molecular weight of 476.80 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate is sourced from PubChem (CID 89198256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).