(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid

C17H34O3Si — CID 24767554

IUPAC(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
SMILESC=CC[C@@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C17H34O3Si/c1-9-10-13(2)11-12-15(14(3)16(18)19)20-21(7,8)17(4,5)6/h9,13-15H,1,10-12H2,2-8H3,(H,18,19)/t13-,14-,15+/m1/s1
InChIKeyNAUGQMGKLNGFPN-KFWWJZLASA-N
MW314.54 g/mol
LogP5.09
Rot. Bonds9

About (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid

(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid (PubChem CID 24767554) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid.

Molecular Properties

Compound Name(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
PubChem CID24767554
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
SMILESC=CC[C@@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C17H34O3Si/c1-9-10-13(2)11-12-15(14(3)16(18)19)20-21(7,8)17(4,5)6/h9,13-15H,1,10-12H2,2-8H3,(H,18,19)/t13-,14-,15+/m1/s1
InChIKeyNAUGQMGKLNGFPN-KFWWJZLASA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 10280560
Ethyl 2,6-dimethyl-2-prop-2-enyl-3-triethylsilyloxyhept-6-enoate
CID 10893618
(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one
CID 10914388
(3R,4S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyldec-9-enoic acid
CID 10991561
(5S,6S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoic acid
CID 16069439
(2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid
CID 24754786
(3s,4s)-3-[t-Butyl(dimethyl)siloxy]-4-methyldecanoic acid
CID 129748160
(5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoic acid
CID 134867138
(4S,6S)-4-hydroxy-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 134918877
(1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid
CID 134946552
(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one
CID 134948846
methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate
CID 134970323

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid?
The IUPAC name of (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid (CID 24767554) is (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid.
What is the SMILES notation for (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid?
The canonical SMILES for (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid is C=CC[C@@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid?
The InChIKey is NAUGQMGKLNGFPN-KFWWJZLASA-N. The full InChI is InChI=1S/C17H34O3Si/c1-9-10-13(2)11-12-15(14(3)16(18)19)20-21(7,8)17(4,5)6/h9,13-15H,1,10-12H2,2-8H3,(H,18,19)/t13-,14-,15+/m1/s1.
What are the key properties of (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid?
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid has a molecular weight of 314.54 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid is sourced from PubChem (CID 24767554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).