[(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol

C25H46O3Si — CID 162402328

IUPAC[(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol
SMILESCC[Si](CC)(CC)OC1CCC2C3(C)C[C@@H](C=C(C)C)OC3CCC2(C)C1CO
InChIInChI=1S/C25H46O3Si/c1-8-29(9-2,10-3)28-21-11-12-22-24(6,20(21)17-26)14-13-23-25(22,7)16-19(27-23)15-18(4)5/h15,19-23,26H,8-14,16-17H2,1-7H3/t19-,20?,21?,22?,23?,24?,25?/m1/s1
InChIKeyNGGKEISEZFYOCR-CBOQVEOOSA-N
MW422.73 g/mol
LogP6.33
Rot. Bonds7

About [(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol

[(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol (PubChem CID 162402328) has the molecular formula C25H46O3Si and a molecular weight of 422.73 g/mol. Its IUPAC name is [(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol.

Molecular Properties

Compound Name[(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol
PubChem CID162402328
Molecular FormulaC25H46O3Si
Molecular Weight422.73 g/mol
Exact Mass422.32
IUPAC Name[(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol
SMILESCC[Si](CC)(CC)OC1CCC2C3(C)C[C@@H](C=C(C)C)OC3CCC2(C)C1CO
InChIInChI=1S/C25H46O3Si/c1-8-29(9-2,10-3)28-21-11-12-22-24(6,20(21)17-26)14-13-23-25(22,7)16-19(27-23)15-18(4)5/h15,19-23,26H,8-14,16-17H2,1-7H3/t19-,20?,21?,22?,23?,24?,25?/m1/s1
InChIKeyNGGKEISEZFYOCR-CBOQVEOOSA-N
XLogP6.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol 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 [(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol?
The IUPAC name of [(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol (CID 162402328) is [(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol.
What is the SMILES notation for [(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol?
The canonical SMILES for [(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol is CC[Si](CC)(CC)OC1CCC2C3(C)C[C@@H](C=C(C)C)OC3CCC2(C)C1CO.
What is the InChIKey of [(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol?
The InChIKey is NGGKEISEZFYOCR-CBOQVEOOSA-N. The full InChI is InChI=1S/C25H46O3Si/c1-8-29(9-2,10-3)28-21-11-12-22-24(6,20(21)17-26)14-13-23-25(22,7)16-19(27-23)15-18(4)5/h15,19-23,26H,8-14,16-17H2,1-7H3/t19-,20?,21?,22?,23?,24?,25?/m1/s1.
What are the key properties of [(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol?
[(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol has a molecular weight of 422.73 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5a,9b-dimethyl-2-(2-methylprop-1-enyl)-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methanol is sourced from PubChem (CID 162402328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).