[(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate

C31H54O4Si — CID 11477891

IUPAC[(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate
SMILESC#CC[C@H]1O[C@@H]([C@@](C)(CCCOC(=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/C31H54O4Si/c1-14-16-24-25-22(4)17-18-23(21(2)3)26(25)27(34-24)31(11,35-36(12,13)30(8,9)10)19-15-20-33-28(32)29(5,6)7/h1,17,21,23-27H,15-16,18-20H2,2-13H3/t23-,24-,25-,26-,27-,31-/m1/s1
InChIKeyPFCLUCROYNFAMO-RHMYMXAOSA-N
MW518.86 g/mol
LogP7.78
Rot. Bonds9

About [(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate

[(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate (PubChem CID 11477891) has the molecular formula C31H54O4Si and a molecular weight of 518.86 g/mol. Its IUPAC name is [(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate
PubChem CID11477891
Molecular FormulaC31H54O4Si
Molecular Weight518.86 g/mol
Exact Mass518.38
IUPAC Name[(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate
SMILESC#CC[C@H]1O[C@@H]([C@@](C)(CCCOC(=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/C31H54O4Si/c1-14-16-24-25-22(4)17-18-23(21(2)3)26(25)27(34-24)31(11,35-36(12,13)30(8,9)10)19-15-20-33-28(32)29(5,6)7/h1,17,21,23-27H,15-16,18-20H2,2-13H3/t23-,24-,25-,26-,27-,31-/m1/s1
InChIKeyPFCLUCROYNFAMO-RHMYMXAOSA-N
XLogP7.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.86
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate (CID 11477891) is [(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate is C#CC[C@H]1O[C@@H]([C@@](C)(CCCOC(=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 [(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate?
The InChIKey is PFCLUCROYNFAMO-RHMYMXAOSA-N. The full InChI is InChI=1S/C31H54O4Si/c1-14-16-24-25-22(4)17-18-23(21(2)3)26(25)27(34-24)31(11,35-36(12,13)30(8,9)10)19-15-20-33-28(32)29(5,6)7/h1,17,21,23-27H,15-16,18-20H2,2-13H3/t23-,24-,25-,26-,27-,31-/m1/s1.
What are the key properties of [(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate?
[(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate has a molecular weight of 518.86 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(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]-4-[tert-butyl(dimethyl)silyl]oxypentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11477891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).