[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane

C35H47IO6Si — CID 91531895

About [(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane

[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane (PubChem CID 91531895) has the molecular formula C35H47IO6Si and a molecular weight of 718.75 g/mol. Its IUPAC name is [(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane.

Molecular Properties

• Compound Name: [(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
• PubChem CID: 91531895
• Molecular Formula: C35H47IO6Si
• Molecular Weight: 718.75 g/mol
• Exact Mass: 718.22
• IUPAC Name: [(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
• SMILES: CI.COc1ccc(COC2C(C)[C@H](C)OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2OC(C)=O)cc1
• InChI: InChI=1S/C34H44O6Si.CH3I/c1-24-25(2)39-31(33(40-26(3)35)32(24)37-22-27-18-20-28(36-7)21-19-27)23-38-41(34(4,5)6,29-14-10-8-11-15-29)30-16-12-9-13-17-30;1-2/h8-21,24-25,31-33H,22-23H2,1-7H3;1H3/t24?,25-,31?,32?,33+;/m0./s1
• InChIKey: BHHHPZNPDOYIHI-CJBTWQRSSA-N
• XLogP: 6.56
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.75
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane?

The IUPAC name of [(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane (CID 91531895) is [(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane.

What is the SMILES notation for [(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane?

The canonical SMILES for [(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane is CI.COc1ccc(COC2C(C)[C@H](C)OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2OC(C)=O)cc1.

What is the InChIKey of [(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane?

The InChIKey is BHHHPZNPDOYIHI-CJBTWQRSSA-N. The full InChI is InChI=1S/C34H44O6Si.CH3I/c1-24-25(2)39-31(33(40-26(3)35)32(24)37-22-27-18-20-28(36-7)21-19-27)23-38-41(34(4,5)6,29-14-10-8-11-15-29)30-16-12-9-13-17-30;1-2/h8-21,24-25,31-33H,22-23H2,1-7H3;1H3/t24?,25-,31?,32?,33+;/m0./s1.

What are the key properties of [(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane?

[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane has a molecular weight of 718.75 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane is sourced from PubChem (CID 91531895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).