methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate

C24H46O5Si — CID 134904415

IUPACmethyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate
SMILESCOC(=O)[C@H](C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C24H46O5Si/c1-16(15-17(2)23(27)28-7)20(25)18(3)21(26)22(19-13-11-10-12-14-19)29-30(8,9)24(4,5)6/h16-20,22,25H,10-15H2,1-9H3/t16-,17+,18-,20+,22+/m0/s1
InChIKeySYPVHACJDGUIAL-FIEIAYSHSA-N
MW442.71 g/mol
LogP5.36
Rot. Bonds10

About methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate

methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate (PubChem CID 134904415) has the molecular formula C24H46O5Si and a molecular weight of 442.71 g/mol. Its IUPAC name is methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate
PubChem CID134904415
Molecular FormulaC24H46O5Si
Molecular Weight442.71 g/mol
Exact Mass442.31
IUPAC Namemethyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate
SMILESCOC(=O)[C@H](C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C24H46O5Si/c1-16(15-17(2)23(27)28-7)20(25)18(3)21(26)22(19-13-11-10-12-14-19)29-30(8,9)24(4,5)6/h16-20,22,25H,10-15H2,1-9H3/t16-,17+,18-,20+,22+/m0/s1
InChIKeySYPVHACJDGUIAL-FIEIAYSHSA-N
XLogP5.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R,4S)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydroxy-4-methylhexanoate
CID 10893444
(2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one
CID 11028171
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
(2S,3S,5R)-2-hexyl-3-hydroxy-5-((triisopropylsilyl)oxy)hexadecanoic acid
CID 11353049
(1S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylhexan-2-one
CID 13545761
(1S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3,5-dimethylhexan-2-one
CID 13545766
(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid
CID 25140052
methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate
CID 25170445
(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
Methyl (2rs,3rs,5s)-5-[t-butyl(dimethyl)-silyloxy]-2-hexyl-3-hydroxydecanoate
CID 129750031
Methyl (2rs,3rs,5s)-5-{[t-butyl(dimethyl)-silyl]oxy}-2-hexyl-3-hydroxyhexadecanoate
CID 129758874
(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 132553530

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate?
The IUPAC name of methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate (CID 134904415) is methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate.
What is the SMILES notation for methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate?
The canonical SMILES for methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate is COC(=O)[C@H](C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1.
What is the InChIKey of methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate?
The InChIKey is SYPVHACJDGUIAL-FIEIAYSHSA-N. The full InChI is InChI=1S/C24H46O5Si/c1-16(15-17(2)23(27)28-7)20(25)18(3)21(26)22(19-13-11-10-12-14-19)29-30(8,9)24(4,5)6/h16-20,22,25H,10-15H2,1-9H3/t16-,17+,18-,20+,22+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate?
methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate has a molecular weight of 442.71 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate is sourced from PubChem (CID 134904415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).