(2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one

C35H44O5Si — CID 177428846

About (2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one

(2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one (PubChem CID 177428846) has the molecular formula C35H44O5Si and a molecular weight of 572.82 g/mol. Its IUPAC name is (2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one.

Molecular Properties

• Compound Name: (2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one
• PubChem CID: 177428846
• Molecular Formula: C35H44O5Si
• Molecular Weight: 572.82 g/mol
• Exact Mass: 572.30
• IUPAC Name: (2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one
• SMILES: COc1ccc(CO[C@@H]2CC(=O)O[C@@H]([C@H](C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C[C@@H]2C)cc1
• InChI: InChI=1S/C35H44O5Si/c1-26-17-22-32(40-34(36)23-33(26)38-25-28-18-20-29(37-6)21-19-28)27(2)24-39-41(35(3,4)5,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-22,26-27,32-33H,23-25H2,1-6H3/t26-,27+,32+,33+/m0/s1
• InChIKey: FPBFWUSBJIDTOD-GVVHOTPJSA-N
• XLogP: 6.30
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.82
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one?

The IUPAC name of (2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one (CID 177428846) is (2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one.

What is the SMILES notation for (2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one?

The canonical SMILES for (2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one is COc1ccc(CO[C@@H]2CC(=O)O[C@@H]([C@H](C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C[C@@H]2C)cc1.

What is the InChIKey of (2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one?

The InChIKey is FPBFWUSBJIDTOD-GVVHOTPJSA-N. The full InChI is InChI=1S/C35H44O5Si/c1-26-17-22-32(40-34(36)23-33(26)38-25-28-18-20-29(37-6)21-19-28)27(2)24-39-41(35(3,4)5,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-22,26-27,32-33H,23-25H2,1-6H3/t26-,27+,32+,33+/m0/s1.

What are the key properties of (2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one?

(2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one has a molecular weight of 572.82 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one is sourced from PubChem (CID 177428846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).