(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid

C31H68O6Si3 — CID 135043551

IUPAC(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid
SMILESCC[Si](CC)(CC)O[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O)[C@@](C)(C[C@@H](C)CO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C31H68O6Si3/c1-18-40(19-2,20-3)37-27(21-26(25(5)28(32)33)36-39(16,17)30(9,10)11)31(12,34-13)22-24(4)23-35-38(14,15)29(6,7)8/h24-27H,18-23H2,1-17H3,(H,32,33)/t24-,25-,26+,27-,31-/m1/s1
InChIKeyVCIRNDRGFFWGQE-HBXVOGJASA-N
MW621.14 g/mol
LogP9.33
Rot. Bonds18

About (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid

(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid (PubChem CID 135043551) has the molecular formula C31H68O6Si3 and a molecular weight of 621.14 g/mol. Its IUPAC name is (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid.

Molecular Properties

Compound Name(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid
PubChem CID135043551
Molecular FormulaC31H68O6Si3
Molecular Weight621.14 g/mol
Exact Mass620.43
IUPAC Name(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid
SMILESCC[Si](CC)(CC)O[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O)[C@@](C)(C[C@@H](C)CO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C31H68O6Si3/c1-18-40(19-2,20-3)37-27(21-26(25(5)28(32)33)36-39(16,17)30(9,10)11)31(12,34-13)22-24(4)23-35-38(14,15)29(6,7)8/h24-27H,18-23H2,1-17H3,(H,32,33)/t24-,25-,26+,27-,31-/m1/s1
InChIKeyVCIRNDRGFFWGQE-HBXVOGJASA-N
XLogP9.33
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.14
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid with MolForge

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Launch Full Analysis

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
(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid
CID 25140052
(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 (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 (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate
CID 134831895
methyl (2R,3S,4S,6S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,10-tetramethyl-7-oxoundecanoate
CID 134929617

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid?
The IUPAC name of (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid (CID 135043551) is (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid.
What is the SMILES notation for (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid?
The canonical SMILES for (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid is CC[Si](CC)(CC)O[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O)[C@@](C)(C[C@@H](C)CO[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid?
The InChIKey is VCIRNDRGFFWGQE-HBXVOGJASA-N. The full InChI is InChI=1S/C31H68O6Si3/c1-18-40(19-2,20-3)37-27(21-26(25(5)28(32)33)36-39(16,17)30(9,10)11)31(12,34-13)22-24(4)23-35-38(14,15)29(6,7)8/h24-27H,18-23H2,1-17H3,(H,32,33)/t24-,25-,26+,27-,31-/m1/s1.
What are the key properties of (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid?
(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid has a molecular weight of 621.14 g/mol, XLogP of 9.33, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid is sourced from PubChem (CID 135043551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).