methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate

C24H46O5Si — CID 11419366

IUPACmethyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate
SMILESCCC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)OC)CC[C@@H]1C
InChIInChI=1S/C24H46O5Si/c1-12-19(25)16(3)22(29-30(10,11)24(6,7)8)18(5)21-15(2)13-14-20(28-21)17(4)23(26)27-9/h15-18,20-22H,12-14H2,1-11H3/t15-,16-,17-,18+,20-,21-,22-/m0/s1
InChIKeyRPEIAVDQUBJGJZ-DCJXKKNWSA-N
MW442.71 g/mol
LogP5.62
Rot. Bonds9

About methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate

methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate (PubChem CID 11419366) has the molecular formula C24H46O5Si and a molecular weight of 442.71 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate
PubChem CID11419366
Molecular FormulaC24H46O5Si
Molecular Weight442.71 g/mol
Exact Mass442.31
IUPAC Namemethyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate
SMILESCCC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)OC)CC[C@@H]1C
InChIInChI=1S/C24H46O5Si/c1-12-19(25)16(3)22(29-30(10,11)24(6,7)8)18(5)21-15(2)13-14-20(28-21)17(4)23(26)27-9/h15-18,20-22H,12-14H2,1-11H3/t15-,16-,17-,18+,20-,21-,22-/m0/s1
InChIKeyRPEIAVDQUBJGJZ-DCJXKKNWSA-N
XLogP5.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

4-(tert-Butyldimethylsiloxy)-3,4,5,6-tetrahydro-6-methyl-3-(2-oxopropyl)-2H-pyran-2-one
CID 130361
(5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-one
CID 10849827
Orlistat Impurity 63
CID 10937089
(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
(3S,4S)-4-[(S)-2-(tert-butyldimethylsiloxy)tridecyl]-3-hexyl-2-oxetanone
CID 11583592
(3R^*^,4S^*^)-3-Hexyl-3-(trimethylsilyl)-4-[(S^*^)-2'-(tert-butyl-dimethylsiloxy)-2'-cyclohexylethyl]-2-oxetanone
CID 10504502
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
CID 10615212
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 10929596
1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one
CID 10947879
(4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-tri(propan-2-yl)silyloxyoxan-2-one
CID 11236491
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one
CID 11844300

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate (CID 11419366) is methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate is CCC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)OC)CC[C@@H]1C.
What is the InChIKey of methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate?
The InChIKey is RPEIAVDQUBJGJZ-DCJXKKNWSA-N. The full InChI is InChI=1S/C24H46O5Si/c1-12-19(25)16(3)22(29-30(10,11)24(6,7)8)18(5)21-15(2)13-14-20(28-21)17(4)23(26)27-9/h15-18,20-22H,12-14H2,1-11H3/t15-,16-,17-,18+,20-,21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate?
methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate has a molecular weight of 442.71 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate is sourced from PubChem (CID 11419366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).