(E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol

C18H38O2Si — CID 134865998

IUPAC(E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol
SMILESCCC[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38O2Si/c1-10-11-14(2)12-15(3)17(19)16(4)13-20-21(8,9)18(5,6)7/h12,14,16-17,19H,10-11,13H2,1-9H3/b15-12+/t14-,16-,17+/m1/s1
InChIKeyNICCOKAQDDPMQZ-QJUBPZGESA-N
MW314.59 g/mol
LogP5.39
Rot. Bonds8

About (E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol

(E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol (PubChem CID 134865998) has the molecular formula C18H38O2Si and a molecular weight of 314.59 g/mol. Its IUPAC name is (E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol.

Molecular Properties

Compound Name(E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol
PubChem CID134865998
Molecular FormulaC18H38O2Si
Molecular Weight314.59 g/mol
Exact Mass314.26
IUPAC Name(E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol
SMILESCCC[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38O2Si/c1-10-11-14(2)12-15(3)17(19)16(4)13-20-21(8,9)18(5,6)7/h12,14,16-17,19H,10-11,13H2,1-9H3/b15-12+/t14-,16-,17+/m1/s1
InChIKeyNICCOKAQDDPMQZ-QJUBPZGESA-N
XLogP5.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.59
LogP ≤ 55.39
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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Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol?
The IUPAC name of (E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol (CID 134865998) is (E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol.
What is the SMILES notation for (E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol?
The canonical SMILES for (E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol is CCC[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol?
The InChIKey is NICCOKAQDDPMQZ-QJUBPZGESA-N. The full InChI is InChI=1S/C18H38O2Si/c1-10-11-14(2)12-15(3)17(19)16(4)13-20-21(8,9)18(5,6)7/h12,14,16-17,19H,10-11,13H2,1-9H3/b15-12+/t14-,16-,17+/m1/s1.
What are the key properties of (E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol?
(E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol has a molecular weight of 314.59 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-ol is sourced from PubChem (CID 134865998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).