(3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol

C26H36O2Si — CID 11407180

IUPAC(3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol
SMILESCCCC(C)=C=C[C@@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H36O2Si/c1-6-13-22(2)18-19-23(27)20-21-28-29(26(3,4)5,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,19,23,27H,6,13,20-21H2,1-5H3/t18?,23-/m1/s1
InChIKeyOEZMDXPEQLXUKJ-WBPHRXDCSA-N
MW408.66 g/mol
LogP5.22
Rot. Bonds9

About (3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol

(3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol (PubChem CID 11407180) has the molecular formula C26H36O2Si and a molecular weight of 408.66 g/mol. Its IUPAC name is (3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol.

Molecular Properties

Compound Name(3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol
PubChem CID11407180
Molecular FormulaC26H36O2Si
Molecular Weight408.66 g/mol
Exact Mass408.25
IUPAC Name(3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol
SMILESCCCC(C)=C=C[C@@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H36O2Si/c1-6-13-22(2)18-19-23(27)20-21-28-29(26(3,4)5,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,19,23,27H,6,13,20-21H2,1-5H3/t18?,23-/m1/s1
InChIKeyOEZMDXPEQLXUKJ-WBPHRXDCSA-N
XLogP5.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol?
The IUPAC name of (3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol (CID 11407180) is (3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol.
What is the SMILES notation for (3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol?
The canonical SMILES for (3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol is CCCC(C)=C=C[C@@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol?
The InChIKey is OEZMDXPEQLXUKJ-WBPHRXDCSA-N. The full InChI is InChI=1S/C26H36O2Si/c1-6-13-22(2)18-19-23(27)20-21-28-29(26(3,4)5,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,19,23,27H,6,13,20-21H2,1-5H3/t18?,23-/m1/s1.
What are the key properties of (3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol?
(3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol has a molecular weight of 408.66 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol is sourced from PubChem (CID 11407180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).