[(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate

C30H52O4Si — CID 11134937

IUPAC[(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate
SMILESC#CC[C@H]1O[C@@H]([C@@](C)(CCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C30H52O4Si/c1-14-15-23-24-21(4)16-17-22(20(2)3)25(24)26(33-23)30(11,34-35(12,13)29(8,9)10)18-19-32-27(31)28(5,6)7/h1,16,20,22-26H,15,17-19H2,2-13H3/t22-,23-,24-,25-,26-,30-/m1/s1
InChIKeyJLTQRELCHVUXIY-AIIBPSNUSA-N
MW504.83 g/mol
LogP7.39
Rot. Bonds8

About [(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate

[(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate (PubChem CID 11134937) has the molecular formula C30H52O4Si and a molecular weight of 504.83 g/mol. Its IUPAC name is [(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate
PubChem CID11134937
Molecular FormulaC30H52O4Si
Molecular Weight504.83 g/mol
Exact Mass504.36
IUPAC Name[(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate
SMILESC#CC[C@H]1O[C@@H]([C@@](C)(CCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C30H52O4Si/c1-14-15-23-24-21(4)16-17-22(20(2)3)25(24)26(33-23)30(11,34-35(12,13)29(8,9)10)18-19-32-27(31)28(5,6)7/h1,16,20,22-26H,15,17-19H2,2-13H3/t22-,23-,24-,25-,26-,30-/m1/s1
InChIKeyJLTQRELCHVUXIY-AIIBPSNUSA-N
XLogP7.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 57.39
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 [(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate (CID 11134937) is [(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate is C#CC[C@H]1O[C@@H]([C@@](C)(CCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C.
What is the InChIKey of [(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate?
The InChIKey is JLTQRELCHVUXIY-AIIBPSNUSA-N. The full InChI is InChI=1S/C30H52O4Si/c1-14-15-23-24-21(4)16-17-22(20(2)3)25(24)26(33-23)30(11,34-35(12,13)29(8,9)10)18-19-32-27(31)28(5,6)7/h1,16,20,22-26H,15,17-19H2,2-13H3/t22-,23-,24-,25-,26-,30-/m1/s1.
What are the key properties of [(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate?
[(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate has a molecular weight of 504.83 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11134937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).