(3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione

C17H30O5Si — CID 10783528

IUPAC(3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESCCC1(O)C(=O)O[C@@H]2C[C@](C)(O[Si](CC)(CC)CC)C(=O)C[C@@H]21
InChIInChI=1S/C17H30O5Si/c1-6-17(20)12-10-14(18)16(5,11-13(12)21-15(17)19)22-23(7-2,8-3)9-4/h12-13,20H,6-11H2,1-5H3/t12-,13+,16-,17?/m0/s1
InChIKeyKFUZLUWCTVIAQH-XLKCZGELSA-N
MW342.51 g/mol
LogP2.81
Rot. Bonds6

About (3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione

(3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione (PubChem CID 10783528) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is (3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
PubChem CID10783528
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name(3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESCCC1(O)C(=O)O[C@@H]2C[C@](C)(O[Si](CC)(CC)CC)C(=O)C[C@@H]21
InChIInChI=1S/C17H30O5Si/c1-6-17(20)12-10-14(18)16(5,11-13(12)21-15(17)19)22-23(7-2,8-3)9-4/h12-13,20H,6-11H2,1-5H3/t12-,13+,16-,17?/m0/s1
InChIKeyKFUZLUWCTVIAQH-XLKCZGELSA-N
XLogP2.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

Paeonilactone A
CID 10081437
(3R,6S)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 89114515
(6S)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 5320378
(3R,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 10821789
6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 14336596
(1S,3S,5R)-1-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octane-4,7-dione
CID 71010836
(3R,3aR,6S)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 89114442
(3R,6S,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 118052194
(3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid
CID 10621147
(3R,3aR,6R,7aR)-3,6-dimethyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 10638883
(3S,3aR,6S,7aR)-3,6-dimethyl-6-triethylsilyloxy-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one
CID 10780452
(3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 101101020

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The IUPAC name of (3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione (CID 10783528) is (3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione.
What is the SMILES notation for (3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The canonical SMILES for (3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione is CCC1(O)C(=O)O[C@@H]2C[C@](C)(O[Si](CC)(CC)CC)C(=O)C[C@@H]21.
What is the InChIKey of (3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The InChIKey is KFUZLUWCTVIAQH-XLKCZGELSA-N. The full InChI is InChI=1S/C17H30O5Si/c1-6-17(20)12-10-14(18)16(5,11-13(12)21-15(17)19)22-23(7-2,8-3)9-4/h12-13,20H,6-11H2,1-5H3/t12-,13+,16-,17?/m0/s1.
What are the key properties of (3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
(3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione has a molecular weight of 342.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione is sourced from PubChem (CID 10783528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).