[(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate

C29H40O3Si — CID 134886644

IUPAC[(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@@H](C[C@@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)C=C
InChIInChI=1S/C29H40O3Si/c1-7-16-25(32-28(30)8-2)23-24(3)17-15-22-31-33(29(4,5)6,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h7-14,18-21,24-25H,1-2,15-17,22-23H2,3-6H3/t24-,25-/m0/s1
InChIKeyBXCXRBIHWLOVEY-DQEYMECFSA-N
MW464.72 g/mol
LogP6.04
Rot. Bonds13

About [(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate

[(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate (PubChem CID 134886644) has the molecular formula C29H40O3Si and a molecular weight of 464.72 g/mol. Its IUPAC name is [(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate
PubChem CID134886644
Molecular FormulaC29H40O3Si
Molecular Weight464.72 g/mol
Exact Mass464.27
IUPAC Name[(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@@H](C[C@@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)C=C
InChIInChI=1S/C29H40O3Si/c1-7-16-25(32-28(30)8-2)23-24(3)17-15-22-31-33(29(4,5)6,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h7-14,18-21,24-25H,1-2,15-17,22-23H2,3-6H3/t24-,25-/m0/s1
InChIKeyBXCXRBIHWLOVEY-DQEYMECFSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate?
The IUPAC name of [(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate (CID 134886644) is [(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate.
What is the SMILES notation for [(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate?
The canonical SMILES for [(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate is C=CC[C@@H](C[C@@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)C=C.
What is the InChIKey of [(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate?
The InChIKey is BXCXRBIHWLOVEY-DQEYMECFSA-N. The full InChI is InChI=1S/C29H40O3Si/c1-7-16-25(32-28(30)8-2)23-24(3)17-15-22-31-33(29(4,5)6,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h7-14,18-21,24-25H,1-2,15-17,22-23H2,3-6H3/t24-,25-/m0/s1.
What are the key properties of [(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate?
[(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate has a molecular weight of 464.72 g/mol, XLogP of 6.04, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate is sourced from PubChem (CID 134886644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).