(E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one

C15H30O4Si — CID 135037745

IUPAC(E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)/C=C/C(C)=O
InChIInChI=1S/C15H30O4Si/c1-8-13(19-20(6,7)15(3,4)5)14(18)12(17)10-9-11(2)16/h9-10,12-14,17-18H,8H2,1-7H3/b10-9+/t12-,13+,14+/m0/s1
InChIKeyJTFICDBEMHQHJC-VAOFQHHVSA-N
MW302.49 g/mol
LogP2.65
Rot. Bonds7

About (E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one

(E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one (PubChem CID 135037745) has the molecular formula C15H30O4Si and a molecular weight of 302.49 g/mol. Its IUPAC name is (E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one.

Molecular Properties

Compound Name(E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one
PubChem CID135037745
Molecular FormulaC15H30O4Si
Molecular Weight302.49 g/mol
Exact Mass302.19
IUPAC Name(E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)/C=C/C(C)=O
InChIInChI=1S/C15H30O4Si/c1-8-13(19-20(6,7)15(3,4)5)14(18)12(17)10-9-11(2)16/h9-10,12-14,17-18H,8H2,1-7H3/b10-9+/t12-,13+,14+/m0/s1
InChIKeyJTFICDBEMHQHJC-VAOFQHHVSA-N
XLogP2.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
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,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one?
The IUPAC name of (E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one (CID 135037745) is (E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one.
What is the SMILES notation for (E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one?
The canonical SMILES for (E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one is CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)/C=C/C(C)=O.
What is the InChIKey of (E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one?
The InChIKey is JTFICDBEMHQHJC-VAOFQHHVSA-N. The full InChI is InChI=1S/C15H30O4Si/c1-8-13(19-20(6,7)15(3,4)5)14(18)12(17)10-9-11(2)16/h9-10,12-14,17-18H,8H2,1-7H3/b10-9+/t12-,13+,14+/m0/s1.
What are the key properties of (E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one?
(E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one has a molecular weight of 302.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynon-3-en-2-one is sourced from PubChem (CID 135037745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).