methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate

C29H36O4Si — CID 101368772

IUPACmethyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC(=O)C1=C[C@H](C)C2
InChIInChI=1S/C29H36O4Si/c1-21-18-25-26(30)17-16-22(20-29(25,19-21)27(31)32-5)33-34(28(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18,21-22H,16-17,19-20H2,1-5H3/t21-,22-,29-/m0/s1
InChIKeyFYNPMEKNRJHYAU-SYZUXVNWSA-N
MW476.69 g/mol
LogP4.81
Rot. Bonds5

About methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate

methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate (PubChem CID 101368772) has the molecular formula C29H36O4Si and a molecular weight of 476.69 g/mol. Its IUPAC name is methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate
PubChem CID101368772
Molecular FormulaC29H36O4Si
Molecular Weight476.69 g/mol
Exact Mass476.24
IUPAC Namemethyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC(=O)C1=C[C@H](C)C2
InChIInChI=1S/C29H36O4Si/c1-21-18-25-26(30)17-16-22(20-29(25,19-21)27(31)32-5)33-34(28(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18,21-22H,16-17,19-20H2,1-5H3/t21-,22-,29-/m0/s1
InChIKeyFYNPMEKNRJHYAU-SYZUXVNWSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.69
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate?
The IUPAC name of methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate (CID 101368772) is methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate.
What is the SMILES notation for methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate?
The canonical SMILES for methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate is COC(=O)[C@@]12C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC(=O)C1=C[C@H](C)C2.
What is the InChIKey of methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate?
The InChIKey is FYNPMEKNRJHYAU-SYZUXVNWSA-N. The full InChI is InChI=1S/C29H36O4Si/c1-21-18-25-26(30)17-16-22(20-29(25,19-21)27(31)32-5)33-34(28(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18,21-22H,16-17,19-20H2,1-5H3/t21-,22-,29-/m0/s1.
What are the key properties of methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate?
methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate has a molecular weight of 476.69 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate is sourced from PubChem (CID 101368772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).