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

C13H22O3Si — CID 134979638

IUPAC(3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1C=C(O[Si](C)(C)C)C[C@@H]2[C@H]1C(=O)O[C@H]2C
InChIInChI=1S/C13H22O3Si/c1-8-6-10(16-17(3,4)5)7-11-9(2)15-13(14)12(8)11/h6,8-9,11-12H,7H2,1-5H3/t8-,9+,11+,12+/m1/s1
InChIKeyIIGYWRXGNNHETH-QCZKYFFMSA-N
MW254.40 g/mol
LogP2.94
Rot. Bonds2

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

(3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 134979638) has the molecular formula C13H22O3Si and a molecular weight of 254.40 g/mol. Its IUPAC name is (3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID134979638
Molecular FormulaC13H22O3Si
Molecular Weight254.40 g/mol
Exact Mass254.13
IUPAC Name(3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1C=C(O[Si](C)(C)C)C[C@@H]2[C@H]1C(=O)O[C@H]2C
InChIInChI=1S/C13H22O3Si/c1-8-6-10(16-17(3,4)5)7-11-9(2)15-13(14)12(8)11/h6,8-9,11-12H,7H2,1-5H3/t8-,9+,11+,12+/m1/s1
InChIKeyIIGYWRXGNNHETH-QCZKYFFMSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.94
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,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 134979638) is (3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is C[C@@H]1C=C(O[Si](C)(C)C)C[C@@H]2[C@H]1C(=O)O[C@H]2C.
What is the InChIKey of (3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is IIGYWRXGNNHETH-QCZKYFFMSA-N. The full InChI is InChI=1S/C13H22O3Si/c1-8-6-10(16-17(3,4)5)7-11-9(2)15-13(14)12(8)11/h6,8-9,11-12H,7H2,1-5H3/t8-,9+,11+,12+/m1/s1.
What are the key properties of (3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 254.40 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7R,7aS)-3,7-dimethyl-5-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 134979638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).