(3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

C22H26O2Si — CID 139053750

IUPAC(3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESC[C@@]1([Si](C)(c2ccccc2)c2ccccc2)C(=O)O[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H26O2Si/c1-22(19-15-9-10-16-20(19)24-21(22)23)25(2,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19-20H,9-10,15-16H2,1-2H3/t19-,20+,22-/m0/s1
InChIKeyMQAGHDUVQHFFIG-VWPQPMDRSA-N
MW350.53 g/mol
LogP3.76
Rot. Bonds3

About (3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

(3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 139053750) has the molecular formula C22H26O2Si and a molecular weight of 350.53 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID139053750
Molecular FormulaC22H26O2Si
Molecular Weight350.53 g/mol
Exact Mass350.17
IUPAC Name(3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESC[C@@]1([Si](C)(c2ccccc2)c2ccccc2)C(=O)O[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H26O2Si/c1-22(19-15-9-10-16-20(19)24-21(22)23)25(2,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19-20H,9-10,15-16H2,1-2H3/t19-,20+,22-/m0/s1
InChIKeyMQAGHDUVQHFFIG-VWPQPMDRSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (CID 139053750) is (3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is C[C@@]1([Si](C)(c2ccccc2)c2ccccc2)C(=O)O[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is MQAGHDUVQHFFIG-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H26O2Si/c1-22(19-15-9-10-16-20(19)24-21(22)23)25(2,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19-20H,9-10,15-16H2,1-2H3/t19-,20+,22-/m0/s1.
What are the key properties of (3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
(3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 350.53 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-methyl-3-[methyl(diphenyl)silyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 139053750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).