[(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane

C27H36O2Si — CID 11212325

IUPAC[(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@@H]1c2ccccc2C(c2ccccc2)=C2COC[C@H]21)(C(C)C)C(C)C
InChIInChI=1S/C27H36O2Si/c1-18(2)30(19(3)4,20(5)6)29-27-23-15-11-10-14-22(23)26(21-12-8-7-9-13-21)24-16-28-17-25(24)27/h7-15,18-20,25,27H,16-17H2,1-6H3/t25-,27-/m1/s1
InChIKeyMGSMTSRHYZSNFK-XNMGPUDCSA-N
MW420.67 g/mol
LogP7.38
Rot. Bonds6

About [(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane

[(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane (PubChem CID 11212325) has the molecular formula C27H36O2Si and a molecular weight of 420.67 g/mol. Its IUPAC name is [(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane
PubChem CID11212325
Molecular FormulaC27H36O2Si
Molecular Weight420.67 g/mol
Exact Mass420.25
IUPAC Name[(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@@H]1c2ccccc2C(c2ccccc2)=C2COC[C@H]21)(C(C)C)C(C)C
InChIInChI=1S/C27H36O2Si/c1-18(2)30(19(3)4,20(5)6)29-27-23-15-11-10-14-22(23)26(21-12-8-7-9-13-21)24-16-28-17-25(24)27/h7-15,18-20,25,27H,16-17H2,1-6H3/t25-,27-/m1/s1
InChIKeyMGSMTSRHYZSNFK-XNMGPUDCSA-N
XLogP7.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.67
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane 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 [(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane (CID 11212325) is [(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](O[C@@H]1c2ccccc2C(c2ccccc2)=C2COC[C@H]21)(C(C)C)C(C)C.
What is the InChIKey of [(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is MGSMTSRHYZSNFK-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H36O2Si/c1-18(2)30(19(3)4,20(5)6)29-27-23-15-11-10-14-22(23)26(21-12-8-7-9-13-21)24-16-28-17-25(24)27/h7-15,18-20,25,27H,16-17H2,1-6H3/t25-,27-/m1/s1.
What are the key properties of [(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane?
[(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 420.67 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,9aS)-4-phenyl-1,3,9,9a-tetrahydrobenzo[f][2]benzofuran-9-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 11212325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).