[(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate

C30H46O8Si — CID 10507139

About [(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate

[(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate (PubChem CID 10507139) has the molecular formula C30H46O8Si and a molecular weight of 562.78 g/mol. Its IUPAC name is [(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate.

Molecular Properties

• Compound Name: [(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate
• PubChem CID: 10507139
• Molecular Formula: C30H46O8Si
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.30
• IUPAC Name: [(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate
• SMILES: COc1cc(CO[Si](C)(C)C(C)(C)C)c([C@@H](OC(C)=O)[C@@H](OC(C)=O)C2=C(C)CCC(=O)C2(C)C)c(OC)c1
• InChI: InChI=1S/C30H46O8Si/c1-18-13-14-24(33)30(7,8)26(18)28(38-20(3)32)27(37-19(2)31)25-21(15-22(34-9)16-23(25)35-10)17-36-39(11,12)29(4,5)6/h15-16,27-28H,13-14,17H2,1-12H3/t27-,28+/m1/s1
• InChIKey: GNBXNDRDKPFZSI-IZLXSDGUSA-N
• XLogP: 6.47
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate?

The IUPAC name of [(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate (CID 10507139) is [(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate.

What is the SMILES notation for [(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate?

The canonical SMILES for [(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate is COc1cc(CO[Si](C)(C)C(C)(C)C)c([C@@H](OC(C)=O)[C@@H](OC(C)=O)C2=C(C)CCC(=O)C2(C)C)c(OC)c1.

What is the InChIKey of [(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate?

The InChIKey is GNBXNDRDKPFZSI-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H46O8Si/c1-18-13-14-24(33)30(7,8)26(18)28(38-20(3)32)27(37-19(2)31)25-21(15-22(34-9)16-23(25)35-10)17-36-39(11,12)29(4,5)6/h15-16,27-28H,13-14,17H2,1-12H3/t27-,28+/m1/s1.

What are the key properties of [(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate?

[(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate has a molecular weight of 562.78 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-acetyloxy-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethoxyphenyl]-2-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)ethyl] acetate is sourced from PubChem (CID 10507139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).