(E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid

C29H62O6Si3 — CID 11135683

IUPAC(E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid
SMILESCO[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H62O6Si3/c1-21(2)19-20-22(33-36(13,14)27(3,4)5)23(34-37(15,16)28(6,7)8)24(25(32-12)26(30)31)35-38(17,18)29(9,10)11/h19-25H,1-18H3,(H,30,31)/b20-19+/t22-,23+,24-,25-/m0/s1
InChIKeyUGIRTLSAHUZPLL-IKUYACHNSA-N
MW591.07 g/mol
LogP8.47
Rot. Bonds13

About (E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid

(E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid (PubChem CID 11135683) has the molecular formula C29H62O6Si3 and a molecular weight of 591.07 g/mol. Its IUPAC name is (E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid.

Molecular Properties

Compound Name(E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid
PubChem CID11135683
Molecular FormulaC29H62O6Si3
Molecular Weight591.07 g/mol
Exact Mass590.39
IUPAC Name(E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid
SMILESCO[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H62O6Si3/c1-21(2)19-20-22(33-36(13,14)27(3,4)5)23(34-37(15,16)28(6,7)8)24(25(32-12)26(30)31)35-38(17,18)29(9,10)11/h19-25H,1-18H3,(H,30,31)/b20-19+/t22-,23+,24-,25-/m0/s1
InChIKeyUGIRTLSAHUZPLL-IKUYACHNSA-N
XLogP8.47
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.07
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599440
(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599439
ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate
CID 135010741
(2R)-2-[(4R,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetic acid
CID 139260455
methyl (E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoate
CID 10886582
(E)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid
CID 20042850
methyl (E)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoate
CID 20042851
3,4,5-Trihydroxy-2-methoxy-8-methylnon-6-enoic acid
CID 54302671
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoct-6-enoate
CID 10018686
methyl (Z,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoate
CID 11006552
dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate
CID 11405212
diethyl (E,4R,5R,6R,7R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate
CID 11813338

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid?
The IUPAC name of (E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid (CID 11135683) is (E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid.
What is the SMILES notation for (E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid?
The canonical SMILES for (E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid is CO[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid?
The InChIKey is UGIRTLSAHUZPLL-IKUYACHNSA-N. The full InChI is InChI=1S/C29H62O6Si3/c1-21(2)19-20-22(33-36(13,14)27(3,4)5)23(34-37(15,16)28(6,7)8)24(25(32-12)26(30)31)35-38(17,18)29(9,10)11/h19-25H,1-18H3,(H,30,31)/b20-19+/t22-,23+,24-,25-/m0/s1.
What are the key properties of (E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid?
(E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid has a molecular weight of 591.07 g/mol, XLogP of 8.47, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid is sourced from PubChem (CID 11135683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).