(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid

C18H27NO4Si — CID 70129604

IUPAC(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC(=O)O)CC(=O)/C=C/c1cccnc1
InChIInChI=1S/C18H27NO4Si/c1-18(2,3)24(4,5)23-16(12-17(21)22)11-15(20)9-8-14-7-6-10-19-13-14/h6-10,13,16H,11-12H2,1-5H3,(H,21,22)/b9-8+/t16-/m1/s1
InChIKeyDIBUOUIFTHXTLS-ROJDOSBLSA-N
MW349.50 g/mol
LogP3.92
Rot. Bonds8

About (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid

(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 70129604) has the molecular formula C18H27NO4Si and a molecular weight of 349.50 g/mol. Its IUPAC name is (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid
PubChem CID70129604
Molecular FormulaC18H27NO4Si
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC(=O)O)CC(=O)/C=C/c1cccnc1
InChIInChI=1S/C18H27NO4Si/c1-18(2,3)24(4,5)23-16(12-17(21)22)11-15(20)9-8-14-7-6-10-19-13-14/h6-10,13,16H,11-12H2,1-5H3,(H,21,22)/b9-8+/t16-/m1/s1
InChIKeyDIBUOUIFTHXTLS-ROJDOSBLSA-N
XLogP3.92
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid (CID 70129604) is (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid is CC(C)(C)[Si](C)(C)O[C@@H](CC(=O)O)CC(=O)/C=C/c1cccnc1.
What is the InChIKey of (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is DIBUOUIFTHXTLS-ROJDOSBLSA-N. The full InChI is InChI=1S/C18H27NO4Si/c1-18(2,3)24(4,5)23-16(12-17(21)22)11-15(20)9-8-14-7-6-10-19-13-14/h6-10,13,16H,11-12H2,1-5H3,(H,21,22)/b9-8+/t16-/m1/s1.
What are the key properties of (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid?
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 349.50 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 70129604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).