(E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol

C16H34O3Si — CID 140658603

IUPAC(E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol
SMILESCC/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H34O3Si/c1-9-12(2)10-14(17)15(18)11-13(3)19-20(7,8)16(4,5)6/h10,13-15,17-18H,9,11H2,1-8H3/b12-10+/t13-,14-,15-/m0/s1
InChIKeyNVWBMPVZEAEGII-XDYFHEAFSA-N
MW302.53 g/mol
LogP3.86
Rot. Bonds7

About (E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol

(E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol (PubChem CID 140658603) has the molecular formula C16H34O3Si and a molecular weight of 302.53 g/mol. Its IUPAC name is (E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol.

Molecular Properties

Compound Name(E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol
PubChem CID140658603
Molecular FormulaC16H34O3Si
Molecular Weight302.53 g/mol
Exact Mass302.23
IUPAC Name(E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol
SMILESCC/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H34O3Si/c1-9-12(2)10-14(17)15(18)11-13(3)19-20(7,8)16(4,5)6/h10,13-15,17-18H,9,11H2,1-8H3/b12-10+/t13-,14-,15-/m0/s1
InChIKeyNVWBMPVZEAEGII-XDYFHEAFSA-N
XLogP3.86
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol?
The IUPAC name of (E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol (CID 140658603) is (E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol.
What is the SMILES notation for (E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol?
The canonical SMILES for (E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol is CC/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol?
The InChIKey is NVWBMPVZEAEGII-XDYFHEAFSA-N. The full InChI is InChI=1S/C16H34O3Si/c1-9-12(2)10-14(17)15(18)11-13(3)19-20(7,8)16(4,5)6/h10,13-15,17-18H,9,11H2,1-8H3/b12-10+/t13-,14-,15-/m0/s1.
What are the key properties of (E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol?
(E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol has a molecular weight of 302.53 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-ene-4,5-diol is sourced from PubChem (CID 140658603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).