methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate

C21H30O3Si — CID 15359306

IUPACmethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C=CC1
InChIInChI=1S/C21H30O3Si/c1-21(2,3)25(5,6)24-19-14-10-13-17(20(22)23-4)15-18(19)16-11-8-7-9-12-16/h7-12,14-15,18-19H,13H2,1-6H3/t18-,19-/m0/s1
InChIKeyQEILTOMNYGGLGJ-OALUTQOASA-N
MW358.55 g/mol
LogP5.22
Rot. Bonds4

About methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate

methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate (PubChem CID 15359306) has the molecular formula C21H30O3Si and a molecular weight of 358.55 g/mol. Its IUPAC name is methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate
PubChem CID15359306
Molecular FormulaC21H30O3Si
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Namemethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C=CC1
InChIInChI=1S/C21H30O3Si/c1-21(2,3)25(5,6)24-19-14-10-13-17(20(22)23-4)15-18(19)16-11-8-7-9-12-16/h7-12,14-15,18-19H,13H2,1-6H3/t18-,19-/m0/s1
InChIKeyQEILTOMNYGGLGJ-OALUTQOASA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.22
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 methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate (CID 15359306) is methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate is COC(=O)C1=C[C@@H](c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C=CC1.
What is the InChIKey of methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate?
The InChIKey is QEILTOMNYGGLGJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H30O3Si/c1-21(2,3)25(5,6)24-19-14-10-13-17(20(22)23-4)15-18(19)16-11-8-7-9-12-16/h7-12,14-15,18-19H,13H2,1-6H3/t18-,19-/m0/s1.
What are the key properties of methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate?
methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate has a molecular weight of 358.55 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylcyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 15359306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).