1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one

C48H70O9Si — CID 157420666

About 1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one

1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one (PubChem CID 157420666) has the molecular formula C48H70O9Si and a molecular weight of 819.17 g/mol. Its IUPAC name is 1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one
• PubChem CID: 157420666
• Molecular Formula: C48H70O9Si
• Molecular Weight: 819.17 g/mol
• Exact Mass: 818.48
• IUPAC Name: 1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one
• SMILES: CCC[C@@H]1OC(C[C@H]2COC(C)(C)O2)[C@H](C)[C@H]1CC(=O)CC1CC[C@@H]2O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C3OC4(CCCCC4)O[C@H]3[C@H]2O1
• InChI: InChI=1S/C48H70O9Si/c1-8-18-39-38(32(2)41(53-39)29-35-30-50-47(6,7)55-35)28-33(49)27-34-23-24-40-43(52-34)45-44(56-48(57-45)25-16-11-17-26-48)42(54-40)31-51-58(46(3,4)5,36-19-12-9-13-20-36)37-21-14-10-15-22-37/h9-10,12-15,19-22,32,34-35,38-45H,8,11,16-18,23-31H2,1-7H3/t32-,34?,35+,38-,39+,40+,41?,42+,43+,44?,45+/m1/s1
• InChIKey: BPJCFNMVXXURGT-JMTIFYLOSA-N
• XLogP: 8.03
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.17
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one?

The IUPAC name of 1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one (CID 157420666) is 1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one.

What is the SMILES notation for 1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one?

The canonical SMILES for 1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one is CCC[C@@H]1OC(C[C@H]2COC(C)(C)O2)[C@H](C)[C@H]1CC(=O)CC1CC[C@@H]2O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C3OC4(CCCCC4)O[C@H]3[C@H]2O1.

What is the InChIKey of 1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one?

The InChIKey is BPJCFNMVXXURGT-JMTIFYLOSA-N. The full InChI is InChI=1S/C48H70O9Si/c1-8-18-39-38(32(2)41(53-39)29-35-30-50-47(6,7)55-35)28-33(49)27-34-23-24-40-43(52-34)45-44(56-48(57-45)25-16-11-17-26-48)42(54-40)31-51-58(46(3,4)5,36-19-12-9-13-20-36)37-21-14-10-15-22-37/h9-10,12-15,19-22,32,34-35,38-45H,8,11,16-18,23-31H2,1-7H3/t32-,34?,35+,38-,39+,40+,41?,42+,43+,44?,45+/m1/s1.

What are the key properties of 1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one?

1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one has a molecular weight of 819.17 g/mol, XLogP of 8.03, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one is sourced from PubChem (CID 157420666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).