(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid

C22H46O4Si2 — CID 162445776

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid
SMILESC=CCC(C)(CC[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C22H46O4Si2/c1-11-16-22(8,26-28(12-2,13-3)14-4)17-15-19(18-20(23)24)25-27(9,10)21(5,6)7/h11,19H,1,12-18H2,2-10H3,(H,23,24)/t19-,22?/m0/s1
InChIKeyIUNKSBHHHONQRT-YDNXMHBPSA-N
MW430.78 g/mol
LogP6.99
Rot. Bonds14

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid (PubChem CID 162445776) has the molecular formula C22H46O4Si2 and a molecular weight of 430.78 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid
PubChem CID162445776
Molecular FormulaC22H46O4Si2
Molecular Weight430.78 g/mol
Exact Mass430.29
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid
SMILESC=CCC(C)(CC[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C22H46O4Si2/c1-11-16-22(8,26-28(12-2,13-3)14-4)17-15-19(18-20(23)24)25-27(9,10)21(5,6)7/h11,19H,1,12-18H2,2-10H3,(H,23,24)/t19-,22?/m0/s1
InChIKeyIUNKSBHHHONQRT-YDNXMHBPSA-N
XLogP6.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.78
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyldec-9-enoic acid
CID 10991561
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
CID 24767554
(3s,6r,7s,8s)-3,7-Bis-(tert-butyl-dimethyl-silanyloxy)-4,4,6,8-tetramethyl-5-oxo-dec-9-enoic acid
CID 11225810
(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoic acid
CID 11352566
(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid
CID 15015793
3-[Tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid
CID 54343034
(3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid
CID 58733753
(3S,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid
CID 59131083
(4R,9E,11S)-7-methoxy-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one
CID 71095201
(3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid
CID 87614626
(2R)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enyloctanoic acid
CID 88005283
(E)-2-[1-[tert-butyl(dimethyl)silyl]oxytetradecan-2-yl]-3-hydroxyicos-11-enoic acid
CID 88382537

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid (CID 162445776) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid is C=CCC(C)(CC[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid?
The InChIKey is IUNKSBHHHONQRT-YDNXMHBPSA-N. The full InChI is InChI=1S/C22H46O4Si2/c1-11-16-22(8,26-28(12-2,13-3)14-4)17-15-19(18-20(23)24)25-27(9,10)21(5,6)7/h11,19H,1,12-18H2,2-10H3,(H,23,24)/t19-,22?/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid has a molecular weight of 430.78 g/mol, XLogP of 6.99, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoic acid is sourced from PubChem (CID 162445776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).