(E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal

C24H32O2Si — CID 10547833

IUPAC(E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal
SMILESC/C=C/[C@@H](C)[C@H](CC=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H32O2Si/c1-6-13-20(2)23(18-19-25)26-27(24(3,4)5,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h6-17,19-20,23H,18H2,1-5H3/b13-6+/t20-,23+/m1/s1
InChIKeyORBAWGXHAGAEEE-PKLUFNPMSA-N
MW380.60 g/mol
LogP4.73
Rot. Bonds8

About (E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal

(E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal (PubChem CID 10547833) has the molecular formula C24H32O2Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal.

Molecular Properties

Compound Name(E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal
PubChem CID10547833
Molecular FormulaC24H32O2Si
Molecular Weight380.60 g/mol
Exact Mass380.22
IUPAC Name(E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal
SMILESC/C=C/[C@@H](C)[C@H](CC=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H32O2Si/c1-6-13-20(2)23(18-19-25)26-27(24(3,4)5,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h6-17,19-20,23H,18H2,1-5H3/b13-6+/t20-,23+/m1/s1
InChIKeyORBAWGXHAGAEEE-PKLUFNPMSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal?
The IUPAC name of (E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal (CID 10547833) is (E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal.
What is the SMILES notation for (E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal?
The canonical SMILES for (E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal is C/C=C/[C@@H](C)[C@H](CC=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal?
The InChIKey is ORBAWGXHAGAEEE-PKLUFNPMSA-N. The full InChI is InChI=1S/C24H32O2Si/c1-6-13-20(2)23(18-19-25)26-27(24(3,4)5,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h6-17,19-20,23H,18H2,1-5H3/b13-6+/t20-,23+/m1/s1.
What are the key properties of (E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal?
(E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal has a molecular weight of 380.60 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-5-enal is sourced from PubChem (CID 10547833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).