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

C25H48O5Si — CID 134905556

IUPACmethyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate
SMILESCOC(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C25H48O5Si/c1-17(16-18(2)23(28)29-8)21(26)19(3)22(27)25(7,20-14-12-11-13-15-20)30-31(9,10)24(4,5)6/h17-21,26H,11-16H2,1-10H3/t17-,18+,19+,21-,25-/m0/s1
InChIKeyCVNQILQSSRKRHO-WGTYUKEMSA-N
MW456.74 g/mol
LogP5.75
Rot. Bonds10

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

methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate (PubChem CID 134905556) has the molecular formula C25H48O5Si and a molecular weight of 456.74 g/mol. Its IUPAC name is methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate.

Molecular Properties

Compound Namemethyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate
PubChem CID134905556
Molecular FormulaC25H48O5Si
Molecular Weight456.74 g/mol
Exact Mass456.33
IUPAC Namemethyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate
SMILESCOC(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C25H48O5Si/c1-17(16-18(2)23(28)29-8)21(26)19(3)22(27)25(7,20-14-12-11-13-15-20)30-31(9,10)24(4,5)6/h17-21,26H,11-16H2,1-10H3/t17-,18+,19+,21-,25-/m0/s1
InChIKeyCVNQILQSSRKRHO-WGTYUKEMSA-N
XLogP5.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.74
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (2S,3R,4S)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydroxy-4-methylhexanoate
CID 10893444
(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
methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate
CID 134870353
(3R,5S,6S)-6-[(2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,5-dimethyloxan-2-one
CID 134870489
methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate
CID 134904415
methyl (2R,4S,5R,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate
CID 134905380
tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate
CID 135013937
methyl 2-[(2S,3S,4S,6R)-6-(2-hydroxyethyl)-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11222974
methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate
CID 11174590

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate?
The IUPAC name of methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate (CID 134905556) is methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate.
What is the SMILES notation for methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate?
The canonical SMILES for methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate is COC(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O[Si](C)(C)C(C)(C)C)C1CCCCC1.
What is the InChIKey of methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate?
The InChIKey is CVNQILQSSRKRHO-WGTYUKEMSA-N. The full InChI is InChI=1S/C25H48O5Si/c1-17(16-18(2)23(28)29-8)21(26)19(3)22(27)25(7,20-14-12-11-13-15-20)30-31(9,10)24(4,5)6/h17-21,26H,11-16H2,1-10H3/t17-,18+,19+,21-,25-/m0/s1.
What are the key properties of methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate?
methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate has a molecular weight of 456.74 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxononanoate is sourced from PubChem (CID 134905556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).