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

C12H20O3Si — CID 134992229

IUPAC(3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2CC=C(O[Si](C)(C)C)C[C@@H]12
InChIInChI=1S/C12H20O3Si/c1-8-11-7-9(15-16(2,3)4)5-6-10(11)12(13)14-8/h5,8,10-11H,6-7H2,1-4H3/t8-,10-,11-/m0/s1
InChIKeyKVLMQJQVHNOWJN-LSJOCFKGSA-N
MW240.37 g/mol
LogP2.69
Rot. Bonds2

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

(3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 134992229) has the molecular formula C12H20O3Si and a molecular weight of 240.37 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID134992229
Molecular FormulaC12H20O3Si
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name(3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2CC=C(O[Si](C)(C)C)C[C@@H]12
InChIInChI=1S/C12H20O3Si/c1-8-11-7-9(15-16(2,3)4)5-6-10(11)12(13)14-8/h5,8,10-11H,6-7H2,1-4H3/t8-,10-,11-/m0/s1
InChIKeyKVLMQJQVHNOWJN-LSJOCFKGSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 134992229) is (3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is C[C@@H]1OC(=O)[C@H]2CC=C(O[Si](C)(C)C)C[C@@H]12.
What is the InChIKey of (3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is KVLMQJQVHNOWJN-LSJOCFKGSA-N. The full InChI is InChI=1S/C12H20O3Si/c1-8-11-7-9(15-16(2,3)4)5-6-10(11)12(13)14-8/h5,8,10-11H,6-7H2,1-4H3/t8-,10-,11-/m0/s1.
What are the key properties of (3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 240.37 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-methyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 134992229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).