(3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one

C15H24O3Si — CID 89293785

IUPAC(3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one
SMILESC=C1C=C[C@@H]2CC(=O)O[C@@H]2[C@@H]1CC(C)(C)[Si](C)(C)O
InChIInChI=1S/C15H24O3Si/c1-10-6-7-11-8-13(16)18-14(11)12(10)9-15(2,3)19(4,5)17/h6-7,11-12,14,17H,1,8-9H2,2-5H3/t11-,12-,14+/m1/s1
InChIKeyHALAKOOWGBEXLR-BZPMIXESSA-N
MW280.44 g/mol
LogP3.03
Rot. Bonds3

About (3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one

(3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 89293785) has the molecular formula C15H24O3Si and a molecular weight of 280.44 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one
PubChem CID89293785
Molecular FormulaC15H24O3Si
Molecular Weight280.44 g/mol
Exact Mass280.15
IUPAC Name(3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one
SMILESC=C1C=C[C@@H]2CC(=O)O[C@@H]2[C@@H]1CC(C)(C)[Si](C)(C)O
InChIInChI=1S/C15H24O3Si/c1-10-6-7-11-8-13(16)18-14(11)12(10)9-15(2,3)19(4,5)17/h6-7,11-12,14,17H,1,8-9H2,2-5H3/t11-,12-,14+/m1/s1
InChIKeyHALAKOOWGBEXLR-BZPMIXESSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
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 (3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one (CID 89293785) is (3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one is C=C1C=C[C@@H]2CC(=O)O[C@@H]2[C@@H]1CC(C)(C)[Si](C)(C)O.
What is the InChIKey of (3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is HALAKOOWGBEXLR-BZPMIXESSA-N. The full InChI is InChI=1S/C15H24O3Si/c1-10-6-7-11-8-13(16)18-14(11)12(10)9-15(2,3)19(4,5)17/h6-7,11-12,14,17H,1,8-9H2,2-5H3/t11-,12-,14+/m1/s1.
What are the key properties of (3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one?
(3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 280.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 89293785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).