[(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane

C28H48O3Si — CID 11305727

IUPAC[(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane
SMILESC=CC[C@H](CCCC)c1c(OC)cc([C@H](O[Si](CC)(CC)CC)[C@@H](C)CC=C)cc1OC
InChIInChI=1S/C28H48O3Si/c1-10-16-19-23(18-12-3)27-25(29-8)20-24(21-26(27)30-9)28(22(7)17-11-2)31-32(13-4,14-5)15-6/h11-12,20-23,28H,2-3,10,13-19H2,1,4-9H3/t22-,23+,28+/m0/s1
InChIKeyKKHKMFXKVBYEIO-SXDGJLEOSA-N
MW460.78 g/mol
LogP8.83
Rot. Bonds17

About [(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane

[(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane (PubChem CID 11305727) has the molecular formula C28H48O3Si and a molecular weight of 460.78 g/mol. Its IUPAC name is [(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane.

Molecular Properties

Compound Name[(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane
PubChem CID11305727
Molecular FormulaC28H48O3Si
Molecular Weight460.78 g/mol
Exact Mass460.34
IUPAC Name[(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane
SMILESC=CC[C@H](CCCC)c1c(OC)cc([C@H](O[Si](CC)(CC)CC)[C@@H](C)CC=C)cc1OC
InChIInChI=1S/C28H48O3Si/c1-10-16-19-23(18-12-3)27-25(29-8)20-24(21-26(27)30-9)28(22(7)17-11-2)31-32(13-4,14-5)15-6/h11-12,20-23,28H,2-3,10,13-19H2,1,4-9H3/t22-,23+,28+/m0/s1
InChIKeyKKHKMFXKVBYEIO-SXDGJLEOSA-N
XLogP8.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 58.83
H-Bond Donors ≤ 50
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 [(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane?
The IUPAC name of [(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane (CID 11305727) is [(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane.
What is the SMILES notation for [(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane?
The canonical SMILES for [(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane is C=CC[C@H](CCCC)c1c(OC)cc([C@H](O[Si](CC)(CC)CC)[C@@H](C)CC=C)cc1OC.
What is the InChIKey of [(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane?
The InChIKey is KKHKMFXKVBYEIO-SXDGJLEOSA-N. The full InChI is InChI=1S/C28H48O3Si/c1-10-16-19-23(18-12-3)27-25(29-8)20-24(21-26(27)30-9)28(22(7)17-11-2)31-32(13-4,14-5)15-6/h11-12,20-23,28H,2-3,10,13-19H2,1,4-9H3/t22-,23+,28+/m0/s1.
What are the key properties of [(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane?
[(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane has a molecular weight of 460.78 g/mol, XLogP of 8.83, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane is sourced from PubChem (CID 11305727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).