5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid

C28H54O5Si2 — CID 162401718

IUPAC5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid
SMILESCC[Si](CC)(CC)OCC1CC2(C)C(CCC3(C)C(C(=O)O)C(O[Si](CC)(CC)CC)CCC23)O1
InChIInChI=1S/C28H54O5Si2/c1-9-34(10-2,11-3)31-20-21-19-28(8)23-16-15-22(33-35(12-4,13-5)14-6)25(26(29)30)27(23,7)18-17-24(28)32-21/h21-25H,9-20H2,1-8H3,(H,29,30)
InChIKeyUAVYYVNTWHMPFV-UHFFFAOYSA-N
MW526.91 g/mol
LogP7.47
Rot. Bonds12

About 5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid

5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid (PubChem CID 162401718) has the molecular formula C28H54O5Si2 and a molecular weight of 526.91 g/mol. Its IUPAC name is 5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid
PubChem CID162401718
Molecular FormulaC28H54O5Si2
Molecular Weight526.91 g/mol
Exact Mass526.35
IUPAC Name5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid
SMILESCC[Si](CC)(CC)OCC1CC2(C)C(CCC3(C)C(C(=O)O)C(O[Si](CC)(CC)CC)CCC23)O1
InChIInChI=1S/C28H54O5Si2/c1-9-34(10-2,11-3)31-20-21-19-28(8)23-16-15-22(33-35(12-4,13-5)14-6)25(26(29)30)27(23,7)18-17-24(28)32-21/h21-25H,9-20H2,1-8H3,(H,29,30)
InChIKeyUAVYYVNTWHMPFV-UHFFFAOYSA-N
XLogP7.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.91
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid?
The IUPAC name of 5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid (CID 162401718) is 5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid.
What is the SMILES notation for 5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid?
The canonical SMILES for 5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid is CC[Si](CC)(CC)OCC1CC2(C)C(CCC3(C)C(C(=O)O)C(O[Si](CC)(CC)CC)CCC23)O1.
What is the InChIKey of 5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid?
The InChIKey is UAVYYVNTWHMPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O5Si2/c1-9-34(10-2,11-3)31-20-21-19-28(8)23-16-15-22(33-35(12-4,13-5)14-6)25(26(29)30)27(23,7)18-17-24(28)32-21/h21-25H,9-20H2,1-8H3,(H,29,30).
What are the key properties of 5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid?
5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid has a molecular weight of 526.91 g/mol, XLogP of 7.47, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-carboxylic acid is sourced from PubChem (CID 162401718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).