(E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine

C15H31NO2Si — CID 71473120

IUPAC(E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine
SMILESC[C@@H](/C=C/C[Si](C)(C)C)[C@H](N)CCC1OCCCO1
InChIInChI=1S/C15H31NO2Si/c1-13(7-5-12-19(2,3)4)14(16)8-9-15-17-10-6-11-18-15/h5,7,13-15H,6,8-12,16H2,1-4H3/b7-5+/t13-,14+/m0/s1
InChIKeyRZAFODLWVWCYNR-CXSYMGSUSA-N
MW285.50 g/mol
LogP3.39
Rot. Bonds7

About (E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine

(E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine (PubChem CID 71473120) has the molecular formula C15H31NO2Si and a molecular weight of 285.50 g/mol. Its IUPAC name is (E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine.

Molecular Properties

Compound Name(E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine
PubChem CID71473120
Molecular FormulaC15H31NO2Si
Molecular Weight285.50 g/mol
Exact Mass285.21
IUPAC Name(E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine
SMILESC[C@@H](/C=C/C[Si](C)(C)C)[C@H](N)CCC1OCCCO1
InChIInChI=1S/C15H31NO2Si/c1-13(7-5-12-19(2,3)4)14(16)8-9-15-17-10-6-11-18-15/h5,7,13-15H,6,8-12,16H2,1-4H3/b7-5+/t13-,14+/m0/s1
InChIKeyRZAFODLWVWCYNR-CXSYMGSUSA-N
XLogP3.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
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,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine?
The IUPAC name of (E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine (CID 71473120) is (E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine.
What is the SMILES notation for (E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine?
The canonical SMILES for (E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine is C[C@@H](/C=C/C[Si](C)(C)C)[C@H](N)CCC1OCCCO1.
What is the InChIKey of (E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine?
The InChIKey is RZAFODLWVWCYNR-CXSYMGSUSA-N. The full InChI is InChI=1S/C15H31NO2Si/c1-13(7-5-12-19(2,3)4)14(16)8-9-15-17-10-6-11-18-15/h5,7,13-15H,6,8-12,16H2,1-4H3/b7-5+/t13-,14+/m0/s1.
What are the key properties of (E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine?
(E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine has a molecular weight of 285.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S)-1-(1,3-dioxan-2-yl)-4-methyl-7-trimethylsilylhept-5-en-3-amine is sourced from PubChem (CID 71473120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).