(3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one

C16H30O3Si — CID 10780452

IUPAC(3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one
SMILESCC[Si](CC)(CC)O[C@@]1(C)C[C@H]2OC[C@@H](C)[C@H]2CC1=O
InChIInChI=1S/C16H30O3Si/c1-6-20(7-2,8-3)19-16(5)10-14-13(9-15(16)17)12(4)11-18-14/h12-14H,6-11H2,1-5H3/t12-,13-,14-,16+/m1/s1
InChIKeyOSJYUIYZKGYFCM-KQTLUZQSSA-N
MW298.50 g/mol
LogP3.78
Rot. Bonds5

About (3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one

(3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one (PubChem CID 10780452) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one
PubChem CID10780452
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one
SMILESCC[Si](CC)(CC)O[C@@]1(C)C[C@H]2OC[C@@H](C)[C@H]2CC1=O
InChIInChI=1S/C16H30O3Si/c1-6-20(7-2,8-3)19-16(5)10-14-13(9-15(16)17)12(4)11-18-14/h12-14H,6-11H2,1-5H3/t12-,13-,14-,16+/m1/s1
InChIKeyOSJYUIYZKGYFCM-KQTLUZQSSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one?
The IUPAC name of (3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one (CID 10780452) is (3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one.
What is the SMILES notation for (3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one?
The canonical SMILES for (3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one is CC[Si](CC)(CC)O[C@@]1(C)C[C@H]2OC[C@@H](C)[C@H]2CC1=O.
What is the InChIKey of (3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one?
The InChIKey is OSJYUIYZKGYFCM-KQTLUZQSSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-6-20(7-2,8-3)19-16(5)10-14-13(9-15(16)17)12(4)11-18-14/h12-14H,6-11H2,1-5H3/t12-,13-,14-,16+/m1/s1.
What are the key properties of (3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one?
(3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one has a molecular weight of 298.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one is sourced from PubChem (CID 10780452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).