[(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate

C29H38O7Si — CID 10007095

About [(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate

[(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate (PubChem CID 10007095) has the molecular formula C29H38O7Si and a molecular weight of 526.70 g/mol. Its IUPAC name is [(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate
• PubChem CID: 10007095
• Molecular Formula: C29H38O7Si
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.24
• IUPAC Name: [(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate
• SMILES: COC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@@H](OC(=O)c2ccccc2)[C@H](OCOCc2ccccc2)C1
• InChI: InChI=1S/C29H38O7Si/c1-28(2,3)37(5,6)36-29(27(31)32-4)18-17-24(35-26(30)23-15-11-8-12-16-23)25(19-29)34-21-33-20-22-13-9-7-10-14-22/h7-18,24-25H,19-21H2,1-6H3/t24-,25-,29+/m1/s1
• InChIKey: FNQAZGYDTRMLKB-MIHVYDCKSA-N
• XLogP: 5.66
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate?

The IUPAC name of [(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate (CID 10007095) is [(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate.

What is the SMILES notation for [(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate?

The canonical SMILES for [(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate is COC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@@H](OC(=O)c2ccccc2)[C@H](OCOCc2ccccc2)C1.

What is the InChIKey of [(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate?

The InChIKey is FNQAZGYDTRMLKB-MIHVYDCKSA-N. The full InChI is InChI=1S/C29H38O7Si/c1-28(2,3)37(5,6)36-29(27(31)32-4)18-17-24(35-26(30)23-15-11-8-12-16-23)25(19-29)34-21-33-20-22-13-9-7-10-14-22/h7-18,24-25H,19-21H2,1-6H3/t24-,25-,29+/m1/s1.

What are the key properties of [(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate?

[(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate has a molecular weight of 526.70 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate is sourced from PubChem (CID 10007095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).