(E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid

C20H34O3Si2 — CID 15049425

IUPAC(E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid
SMILESC/C=C/[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H34O3Si2/c1-9-13-17(24(5,6)16-14-11-10-12-15-16)18(19(21)22)23-25(7,8)20(2,3)4/h9-15,17-18H,1-8H3,(H,21,22)/b13-9+/t17-,18-/m1/s1
InChIKeyNVHPJOCPRACPOR-LJXZRRFRSA-N
MW378.66 g/mol
LogP5.02
Rot. Bonds7

About (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid

(E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid (PubChem CID 15049425) has the molecular formula C20H34O3Si2 and a molecular weight of 378.66 g/mol. Its IUPAC name is (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid.

Molecular Properties

Compound Name(E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid
PubChem CID15049425
Molecular FormulaC20H34O3Si2
Molecular Weight378.66 g/mol
Exact Mass378.20
IUPAC Name(E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid
SMILESC/C=C/[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H34O3Si2/c1-9-13-17(24(5,6)16-14-11-10-12-15-16)18(19(21)22)23-25(7,8)20(2,3)4/h9-15,17-18H,1-8H3,(H,21,22)/b13-9+/t17-,18-/m1/s1
InChIKeyNVHPJOCPRACPOR-LJXZRRFRSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.66
LogP ≤ 55.02
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

(2Z,4S,5R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-6,8-dimethyldeca-2,9-dien-5-ol
CID 102097557
dimethyl-[(Z,3S)-2-methylhex-4-en-3-yl]-phenylsilane
CID 52921003
(E,2R,3R)-2-methoxy-3-trimethylsilylhex-4-enoic acid
CID 15049413
methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-(methoxycarbonylamino)hex-4-enoate
CID 10382333
methyl (E,2S,3R)-2-acetamido-3-[dimethyl(phenyl)silyl]hex-4-enoate
CID 10358596
[(E)-1-[dimethyl(phenyl)silyl]but-2-enyl] acetate
CID 14715781
(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal
CID 10955754
methyl (2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-3-phenylpentanoate
CID 11046348
(E,2S,3R)-2-benzyl-3-[dimethyl(phenyl)silyl]hex-4-en-1-ol
CID 11141904
methyl (3R)-3-[dimethyl(phenyl)silyl]hex-4-enoate
CID 171320236
2-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoic acid
CID 14412199
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid
CID 70181169

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid?
The IUPAC name of (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid (CID 15049425) is (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid.
What is the SMILES notation for (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid?
The canonical SMILES for (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid is C/C=C/[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)c1ccccc1.
What is the InChIKey of (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid?
The InChIKey is NVHPJOCPRACPOR-LJXZRRFRSA-N. The full InChI is InChI=1S/C20H34O3Si2/c1-9-13-17(24(5,6)16-14-11-10-12-15-16)18(19(21)22)23-25(7,8)20(2,3)4/h9-15,17-18H,1-8H3,(H,21,22)/b13-9+/t17-,18-/m1/s1.
What are the key properties of (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid?
(E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid has a molecular weight of 378.66 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]hex-4-enoic acid is sourced from PubChem (CID 15049425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).