(3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C21H38O3Si — CID 71178494

IUPAC(3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C21H38O3Si/c1-5-9-10-11-12-13-14-17-18-15-21(22)23-19(18)16-20(17)24-25(6-2,7-3)8-4/h13-14,17-20H,5-12,15-16H2,1-4H3/b14-13+/t17-,18-,19+,20-/m1/s1
InChIKeyITGNVGOGZWRLAA-URAHHGQLSA-N
MW366.62 g/mol
LogP5.86
Rot. Bonds11

About (3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 71178494) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID71178494
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C21H38O3Si/c1-5-9-10-11-12-13-14-17-18-15-21(22)23-19(18)16-20(17)24-25(6-2,7-3)8-4/h13-14,17-20H,5-12,15-16H2,1-4H3/b14-13+/t17-,18-,19+,20-/m1/s1
InChIKeyITGNVGOGZWRLAA-URAHHGQLSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 71178494) is (3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCC/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is ITGNVGOGZWRLAA-URAHHGQLSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-5-9-10-11-12-13-14-17-18-15-21(22)23-19(18)16-20(17)24-25(6-2,7-3)8-4/h13-14,17-20H,5-12,15-16H2,1-4H3/b14-13+/t17-,18-,19+,20-/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 366.62 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 71178494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).