(3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one

C17H28O3Si — CID 134960285

IUPAC(3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one
SMILESC=C1CO[C@@]2(CCO[Si](C)(C)C(C)(C)C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C17H28O3Si/c1-13-12-19-17(8-7-14(18)11-15(13)17)9-10-20-21(5,6)16(2,3)4/h7-8,15H,1,9-12H2,2-6H3/t15-,17+/m0/s1
InChIKeyNKAQJRCNMGNSET-DOTOQJQBSA-N
MW308.49 g/mol
LogP3.87
Rot. Bonds4

About (3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one

(3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 134960285) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is (3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one
PubChem CID134960285
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name(3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one
SMILESC=C1CO[C@@]2(CCO[Si](C)(C)C(C)(C)C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C17H28O3Si/c1-13-12-19-17(8-7-14(18)11-15(13)17)9-10-20-21(5,6)16(2,3)4/h7-8,15H,1,9-12H2,2-6H3/t15-,17+/m0/s1
InChIKeyNKAQJRCNMGNSET-DOTOQJQBSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.87
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 (3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one (CID 134960285) is (3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one is C=C1CO[C@@]2(CCO[Si](C)(C)C(C)(C)C)C=CC(=O)C[C@@H]12.
What is the InChIKey of (3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is NKAQJRCNMGNSET-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-13-12-19-17(8-7-14(18)11-15(13)17)9-10-20-21(5,6)16(2,3)4/h7-8,15H,1,9-12H2,2-6H3/t15-,17+/m0/s1.
What are the key properties of (3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one?
(3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 308.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylidene-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 134960285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).