(3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C14H24O3Si — CID 134980124

IUPAC(3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCCC1=C[C@@H](O[Si](C)(C)C)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1
InChIInChI=1S/C14H24O3Si/c1-6-10-7-11-9(2)16-14(15)13(11)12(8-10)17-18(3,4)5/h8-9,11-13H,6-7H2,1-5H3/t9-,11-,12+,13+/m0/s1
InChIKeyVHSBECOFHWGUAL-FTYKPCCVSA-N
MW268.43 g/mol
LogP3.12
Rot. Bonds3

About (3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 134980124) has the molecular formula C14H24O3Si and a molecular weight of 268.43 g/mol. Its IUPAC name is (3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID134980124
Molecular FormulaC14H24O3Si
Molecular Weight268.43 g/mol
Exact Mass268.15
IUPAC Name(3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCCC1=C[C@@H](O[Si](C)(C)C)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1
InChIInChI=1S/C14H24O3Si/c1-6-10-7-11-9(2)16-14(15)13(11)12(8-10)17-18(3,4)5/h8-9,11-13H,6-7H2,1-5H3/t9-,11-,12+,13+/m0/s1
InChIKeyVHSBECOFHWGUAL-FTYKPCCVSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 134980124) is (3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is CCC1=C[C@@H](O[Si](C)(C)C)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1.
What is the InChIKey of (3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is VHSBECOFHWGUAL-FTYKPCCVSA-N. The full InChI is InChI=1S/C14H24O3Si/c1-6-10-7-11-9(2)16-14(15)13(11)12(8-10)17-18(3,4)5/h8-9,11-13H,6-7H2,1-5H3/t9-,11-,12+,13+/m0/s1.
What are the key properties of (3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 268.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7R,7aR)-5-ethyl-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 134980124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).