(1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C25H48O3Si — CID 67744321

IUPAC(1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCCC(CCC)(COCC(C)(C)[C@H]1CCC2C(=O)CCCC21C)O[Si](C)(C)C
InChIInChI=1S/C25H48O3Si/c1-9-15-25(16-10-2,28-29(6,7)8)19-27-18-23(3,4)22-14-13-20-21(26)12-11-17-24(20,22)5/h20,22H,9-19H2,1-8H3/t20?,22-,24?/m1/s1
InChIKeyVNVOVDRUTGFNQU-DJSMFCCRSA-N
MW424.74 g/mol
LogP7.01
Rot. Bonds11

About (1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 67744321) has the molecular formula C25H48O3Si and a molecular weight of 424.74 g/mol. Its IUPAC name is (1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID67744321
Molecular FormulaC25H48O3Si
Molecular Weight424.74 g/mol
Exact Mass424.34
IUPAC Name(1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCCC(CCC)(COCC(C)(C)[C@H]1CCC2C(=O)CCCC21C)O[Si](C)(C)C
InChIInChI=1S/C25H48O3Si/c1-9-15-25(16-10-2,28-29(6,7)8)19-27-18-23(3,4)22-14-13-20-21(26)12-11-17-24(20,22)5/h20,22H,9-19H2,1-8H3/t20?,22-,24?/m1/s1
InChIKeyVNVOVDRUTGFNQU-DJSMFCCRSA-N
XLogP7.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-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 (1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 67744321) is (1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CCCC(CCC)(COCC(C)(C)[C@H]1CCC2C(=O)CCCC21C)O[Si](C)(C)C.
What is the InChIKey of (1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is VNVOVDRUTGFNQU-DJSMFCCRSA-N. The full InChI is InChI=1S/C25H48O3Si/c1-9-15-25(16-10-2,28-29(6,7)8)19-27-18-23(3,4)22-14-13-20-21(26)12-11-17-24(20,22)5/h20,22H,9-19H2,1-8H3/t20?,22-,24?/m1/s1.
What are the key properties of (1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 424.74 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 67744321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).