(3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal

C33H54O4Si2 — CID 53235836

IUPAC(3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal
SMILESCC[Si](CC)(CC)O[C@@H](C[C@H](OC)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C=O
InChIInChI=1S/C33H54O4Si2/c1-11-38(12-2,13-3)37-31(33(8,9)26-34)24-30(35-10)27(4)25-36-39(32(5,6)7,28-20-16-14-17-21-28)29-22-18-15-19-23-29/h14-23,26-27,30-31H,11-13,24-25H2,1-10H3/t27-,30-,31-/m0/s1
InChIKeyJZXPFZPSJRVURS-NAYUSWPISA-N
MW570.96 g/mol
LogP7.22
Rot. Bonds16

About (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal

(3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal (PubChem CID 53235836) has the molecular formula C33H54O4Si2 and a molecular weight of 570.96 g/mol. Its IUPAC name is (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal.

Molecular Properties

Compound Name(3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal
PubChem CID53235836
Molecular FormulaC33H54O4Si2
Molecular Weight570.96 g/mol
Exact Mass570.36
IUPAC Name(3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal
SMILESCC[Si](CC)(CC)O[C@@H](C[C@H](OC)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C=O
InChIInChI=1S/C33H54O4Si2/c1-11-38(12-2,13-3)37-31(33(8,9)26-34)24-30(35-10)27(4)25-36-39(32(5,6)7,28-20-16-14-17-21-28)29-22-18-15-19-23-29/h14-23,26-27,30-31H,11-13,24-25H2,1-10H3/t27-,30-,31-/m0/s1
InChIKeyJZXPFZPSJRVURS-NAYUSWPISA-N
XLogP7.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.96
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal?
The IUPAC name of (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal (CID 53235836) is (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal.
What is the SMILES notation for (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal?
The canonical SMILES for (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal is CC[Si](CC)(CC)O[C@@H](C[C@H](OC)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C=O.
What is the InChIKey of (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal?
The InChIKey is JZXPFZPSJRVURS-NAYUSWPISA-N. The full InChI is InChI=1S/C33H54O4Si2/c1-11-38(12-2,13-3)37-31(33(8,9)26-34)24-30(35-10)27(4)25-36-39(32(5,6)7,28-20-16-14-17-21-28)29-22-18-15-19-23-29/h14-23,26-27,30-31H,11-13,24-25H2,1-10H3/t27-,30-,31-/m0/s1.
What are the key properties of (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal?
(3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal has a molecular weight of 570.96 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-3-triethylsilyloxyheptanal is sourced from PubChem (CID 53235836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).