(3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one

C30H66O5Si3 — CID 50901910

IUPAC(3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)[C@@H](C)C(C)=O
InChIInChI=1S/C30H66O5Si3/c1-16-37(17-2,18-3)34-28(22-27(23-32-13)33-36(14,15)30(10,11)12)25(8)29(24(7)26(9)31)35-38(19-4,20-5)21-6/h24-25,27-29H,16-23H2,1-15H3/t24-,25-,27+,28+,29+/m0/s1
InChIKeyKNYNUFATWKQVFJ-GZGDWUIASA-N
MW591.11 g/mol
LogP9.06
Rot. Bonds20

About (3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one

(3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one (PubChem CID 50901910) has the molecular formula C30H66O5Si3 and a molecular weight of 591.11 g/mol. Its IUPAC name is (3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one
PubChem CID50901910
Molecular FormulaC30H66O5Si3
Molecular Weight591.11 g/mol
Exact Mass590.42
IUPAC Name(3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)[C@@H](C)C(C)=O
InChIInChI=1S/C30H66O5Si3/c1-16-37(17-2,18-3)34-28(22-27(23-32-13)33-36(14,15)30(10,11)12)25(8)29(24(7)26(9)31)35-38(19-4,20-5)21-6/h24-25,27-29H,16-23H2,1-15H3/t24-,25-,27+,28+,29+/m0/s1
InChIKeyKNYNUFATWKQVFJ-GZGDWUIASA-N
XLogP9.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.11
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethyl-9-tri(propan-2-yl)silyloxynonanal
CID 21638271
1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
CID 10940275
(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
(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one
CID 11620544
(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-methyloctane-3,5-dione
CID 14544086
(3R,4S,5R,7S)-5-methyl-3,4-bis(triethylsilyloxy)-7-trimethylsilyloxyoctan-2-one
CID 24898007
(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
(4R,5R,6R,7R)-4,6-dimethyl-7-triethylsilyloxy-5-trimethylsilyloxyoctan-3-one
CID 134954182
[(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate
CID 135017575
(3R,4R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4,6-dimethyl-3-triethylsilyloxyheptanal
CID 135027413
(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid
CID 135043551

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one?
The IUPAC name of (3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one (CID 50901910) is (3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one.
What is the SMILES notation for (3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one?
The canonical SMILES for (3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one is CC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)[C@@H](C)C(C)=O.
What is the InChIKey of (3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one?
The InChIKey is KNYNUFATWKQVFJ-GZGDWUIASA-N. The full InChI is InChI=1S/C30H66O5Si3/c1-16-37(17-2,18-3)34-28(22-27(23-32-13)33-36(14,15)30(10,11)12)25(8)29(24(7)26(9)31)35-38(19-4,20-5)21-6/h24-25,27-29H,16-23H2,1-15H3/t24-,25-,27+,28+,29+/m0/s1.
What are the key properties of (3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one?
(3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one has a molecular weight of 591.11 g/mol, XLogP of 9.06, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3,5-dimethyl-4,6-bis(triethylsilyloxy)nonan-2-one is sourced from PubChem (CID 50901910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).