2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid

C51H76O7Si2 — CID 10941900

About 2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid

2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid (PubChem CID 10941900) has the molecular formula C51H76O7Si2 and a molecular weight of 857.33 g/mol. Its IUPAC name is 2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid
• PubChem CID: 10941900
• Molecular Formula: C51H76O7Si2
• Molecular Weight: 857.33 g/mol
• Exact Mass: 856.51
• IUPAC Name: 2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid
• SMILES: CC[C@@H](CCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C(=O)C1=C[C@@H]2[C@@H](C=C[C@@H]3C[C@@H](OC(=O)C(C)(C)C)C[C@@H]23)[C@@H]1CC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C51H76O7Si2/c1-14-36(57-59(12,13)50(6,7)8)22-21-27-45(58-60(51(9,10)11,38-23-17-15-18-24-38)39-25-19-16-20-26-39)34(2)47(54)44-32-42-40(43(44)33-46(52)53)29-28-35-30-37(31-41(35)42)56-48(55)49(3,4)5/h15-20,23-26,28-29,32,34-37,40-43,45H,14,21-22,27,30-31,33H2,1-13H3,(H,52,53)/t34-,35-,36+,37-,40-,41-,42-,43+,45+/m1/s1
• InChIKey: HKDRKGHYRQULGM-CVJCSVNASA-N
• XLogP: 10.92
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.33
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid?

The IUPAC name of 2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid (CID 10941900) is 2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid is CC[C@@H](CCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C(=O)C1=C[C@@H]2[C@@H](C=C[C@@H]3C[C@@H](OC(=O)C(C)(C)C)C[C@@H]23)[C@@H]1CC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid?

The InChIKey is HKDRKGHYRQULGM-CVJCSVNASA-N. The full InChI is InChI=1S/C51H76O7Si2/c1-14-36(57-59(12,13)50(6,7)8)22-21-27-45(58-60(51(9,10)11,38-23-17-15-18-24-38)39-25-19-16-20-26-39)34(2)47(54)44-32-42-40(43(44)33-46(52)53)29-28-35-30-37(31-41(35)42)56-48(55)49(3,4)5/h15-20,23-26,28-29,32,34-37,40-43,45H,14,21-22,27,30-31,33H2,1-13H3,(H,52,53)/t34-,35-,36+,37-,40-,41-,42-,43+,45+/m1/s1.

What are the key properties of 2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid?

2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid has a molecular weight of 857.33 g/mol, XLogP of 10.92, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,3aR,5aS,7R,8aR,8bS)-2-[(2R,3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylnonanoyl]-7-(2,2-dimethylpropanoyloxy)-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacen-3-yl]acetic acid is sourced from PubChem (CID 10941900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).