ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate

C23H35NO7Si — CID 71475342

IUPACethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate
SMILESCCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)/C(=N\O)[C@@H](c1ccccc1)C(O)(C(C)=O)C(C)=O
InChIInChI=1S/C23H35NO7Si/c1-9-30-21(27)20(31-32(7,8)22(4,5)6)19(24-29)18(17-13-11-10-12-14-17)23(28,15(2)25)16(3)26/h10-14,18,20,28-29H,9H2,1-8H3/b24-19-/t18-,20+/m1/s1
InChIKeyTZBPFRZUSNAJTO-KAMWQVSOSA-N
MW465.62 g/mol
LogP3.46
Rot. Bonds10

About ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate

ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate (PubChem CID 71475342) has the molecular formula C23H35NO7Si and a molecular weight of 465.62 g/mol. Its IUPAC name is ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate.

Molecular Properties

Compound Nameethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate
PubChem CID71475342
Molecular FormulaC23H35NO7Si
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Nameethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate
SMILESCCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)/C(=N\O)[C@@H](c1ccccc1)C(O)(C(C)=O)C(C)=O
InChIInChI=1S/C23H35NO7Si/c1-9-30-21(27)20(31-32(7,8)22(4,5)6)19(24-29)18(17-13-11-10-12-14-17)23(28,15(2)25)16(3)26/h10-14,18,20,28-29H,9H2,1-8H3/b24-19-/t18-,20+/m1/s1
InChIKeyTZBPFRZUSNAJTO-KAMWQVSOSA-N
XLogP3.46
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate?
The IUPAC name of ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate (CID 71475342) is ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate.
What is the SMILES notation for ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate?
The canonical SMILES for ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate is CCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)/C(=N\O)[C@@H](c1ccccc1)C(O)(C(C)=O)C(C)=O.
What is the InChIKey of ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate?
The InChIKey is TZBPFRZUSNAJTO-KAMWQVSOSA-N. The full InChI is InChI=1S/C23H35NO7Si/c1-9-30-21(27)20(31-32(7,8)22(4,5)6)19(24-29)18(17-13-11-10-12-14-17)23(28,15(2)25)16(3)26/h10-14,18,20,28-29H,9H2,1-8H3/b24-19-/t18-,20+/m1/s1.
What are the key properties of ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate?
ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate has a molecular weight of 465.62 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3Z,4R)-5-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-hydroxyimino-6-oxo-4-phenylheptanoate is sourced from PubChem (CID 71475342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).