methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate

C26H38O6Si — CID 134916488

About methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate

methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate (PubChem CID 134916488) has the molecular formula C26H38O6Si and a molecular weight of 474.67 g/mol. Its IUPAC name is methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate
• PubChem CID: 134916488
• Molecular Formula: C26H38O6Si
• Molecular Weight: 474.67 g/mol
• Exact Mass: 474.24
• IUPAC Name: methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate
• SMILES: COC(=O)/C=C\[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2OC[C@@]2(OCc2ccccc2)[C@H]1C=O
• InChI: InChI=1S/C26H38O6Si/c1-24(2,3)33(6,7)32-21-15-22-26(18-30-22,31-17-19-11-9-8-10-12-19)20(16-27)25(21,4)14-13-23(28)29-5/h8-14,16,20-22H,15,17-18H2,1-7H3/b14-13-/t20-,21-,22?,25-,26+/m0/s1
• InChIKey: CHJVXEGNNMJQOE-BNVLYFMDSA-N
• XLogP: 4.69
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate?

The IUPAC name of methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate (CID 134916488) is methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate.

What is the SMILES notation for methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate?

The canonical SMILES for methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate is COC(=O)/C=C\[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2OC[C@@]2(OCc2ccccc2)[C@H]1C=O.

What is the InChIKey of methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate?

The InChIKey is CHJVXEGNNMJQOE-BNVLYFMDSA-N. The full InChI is InChI=1S/C26H38O6Si/c1-24(2,3)33(6,7)32-21-15-22-26(18-30-22,31-17-19-11-9-8-10-12-19)20(16-27)25(21,4)14-13-23(28)29-5/h8-14,16,20-22H,15,17-18H2,1-7H3/b14-13-/t20-,21-,22?,25-,26+/m0/s1.

What are the key properties of methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate?

methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate has a molecular weight of 474.67 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-3-[(1S,2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methyl-1-phenylmethoxy-7-oxabicyclo[4.2.0]octan-3-yl]prop-2-enoate is sourced from PubChem (CID 134916488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).