[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate

C47H74O4Si2 — CID 101261135

IUPAC[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate
SMILESCCC#CC[C@H](C)[C@@H](C#C[C@@H]1[C@H]2CC(CC(=O)O[C@H]3CCCC[C@@H]3C(C)(C)c3ccccc3)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H74O4Si2/c1-15-16-18-23-34(2)41(50-52(11,12)45(3,4)5)29-28-38-39-31-35(30-36(39)33-43(38)51-53(13,14)46(6,7)8)32-44(48)49-42-27-22-21-26-40(42)47(9,10)37-24-19-17-20-25-37/h17,19-20,24-25,30,34,36,38-43H,15,21-23,26-27,31-33H2,1-14H3/t34-,36-,38+,39-,40-,41+,42-,43+/m0/s1
InChIKeyCCYLUTYZQWDCGV-PESJUQHWSA-N
MW759.28 g/mol
LogP12.26
Rot. Bonds11

About [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate

[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate (PubChem CID 101261135) has the molecular formula C47H74O4Si2 and a molecular weight of 759.28 g/mol. Its IUPAC name is [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate.

Molecular Properties

Compound Name[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate
PubChem CID101261135
Molecular FormulaC47H74O4Si2
Molecular Weight759.28 g/mol
Exact Mass758.51
IUPAC Name[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate
SMILESCCC#CC[C@H](C)[C@@H](C#C[C@@H]1[C@H]2CC(CC(=O)O[C@H]3CCCC[C@@H]3C(C)(C)c3ccccc3)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H74O4Si2/c1-15-16-18-23-34(2)41(50-52(11,12)45(3,4)5)29-28-38-39-31-35(30-36(39)33-43(38)51-53(13,14)46(6,7)8)32-44(48)49-42-27-22-21-26-40(42)47(9,10)37-24-19-17-20-25-37/h17,19-20,24-25,30,34,36,38-43H,15,21-23,26-27,31-33H2,1-14H3/t34-,36-,38+,39-,40-,41+,42-,43+/m0/s1
InChIKeyCCYLUTYZQWDCGV-PESJUQHWSA-N
XLogP12.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.28
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate?
The IUPAC name of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate (CID 101261135) is [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate.
What is the SMILES notation for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate?
The canonical SMILES for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate is CCC#CC[C@H](C)[C@@H](C#C[C@@H]1[C@H]2CC(CC(=O)O[C@H]3CCCC[C@@H]3C(C)(C)c3ccccc3)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate?
The InChIKey is CCYLUTYZQWDCGV-PESJUQHWSA-N. The full InChI is InChI=1S/C47H74O4Si2/c1-15-16-18-23-34(2)41(50-52(11,12)45(3,4)5)29-28-38-39-31-35(30-36(39)33-43(38)51-53(13,14)46(6,7)8)32-44(48)49-42-27-22-21-26-40(42)47(9,10)37-24-19-17-20-25-37/h17,19-20,24-25,30,34,36,38-43H,15,21-23,26-27,31-33H2,1-14H3/t34-,36-,38+,39-,40-,41+,42-,43+/m0/s1.
What are the key properties of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate?
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate has a molecular weight of 759.28 g/mol, XLogP of 12.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]acetate is sourced from PubChem (CID 101261135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).