(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid

C30H66O6Si3 — CID 54577710

IUPAC(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
SMILESCO[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H66O6Si3/c1-23(26(31)32)24(35-38(15,16)28(5,6)7)22-25(33-12)30(11,36-39(17,18)29(8,9)10)20-19-21-34-37(13,14)27(2,3)4/h23-25H,19-22H2,1-18H3,(H,31,32)/t23-,24+,25-,30-/m1/s1
InChIKeyUUWODQVZQPWWIO-FJRSXGRASA-N
MW607.11 g/mol
LogP9.09
Rot. Bonds15

About (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid

(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid (PubChem CID 54577710) has the molecular formula C30H66O6Si3 and a molecular weight of 607.11 g/mol. Its IUPAC name is (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid.

Molecular Properties

Compound Name(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
PubChem CID54577710
Molecular FormulaC30H66O6Si3
Molecular Weight607.11 g/mol
Exact Mass606.42
IUPAC Name(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
SMILESCO[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H66O6Si3/c1-23(26(31)32)24(35-38(15,16)28(5,6)7)22-25(33-12)30(11,36-39(17,18)29(8,9)10)20-19-21-34-37(13,14)27(2,3)4/h23-25H,19-22H2,1-18H3,(H,31,32)/t23-,24+,25-,30-/m1/s1
InChIKeyUUWODQVZQPWWIO-FJRSXGRASA-N
XLogP9.09
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.11
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 11133574
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)-3,9-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
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841387

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid?
The IUPAC name of (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid (CID 54577710) is (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid.
What is the SMILES notation for (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid?
The canonical SMILES for (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid is CO[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid?
The InChIKey is UUWODQVZQPWWIO-FJRSXGRASA-N. The full InChI is InChI=1S/C30H66O6Si3/c1-23(26(31)32)24(35-38(15,16)28(5,6)7)22-25(33-12)30(11,36-39(17,18)29(8,9)10)20-19-21-34-37(13,14)27(2,3)4/h23-25H,19-22H2,1-18H3,(H,31,32)/t23-,24+,25-,30-/m1/s1.
What are the key properties of (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid?
(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid has a molecular weight of 607.11 g/mol, XLogP of 9.09, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid is sourced from PubChem (CID 54577710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).