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

C22H40O5Si — CID 162402327

IUPAC6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid
SMILESCC[Si](CC)(CC)OC1CCC2C3(C)CC(C(=O)O)OC3CCC2(C)C1CO
InChIInChI=1S/C22H40O5Si/c1-6-28(7-2,8-3)27-16-9-10-18-21(4,15(16)14-23)12-11-19-22(18,5)13-17(26-19)20(24)25/h15-19,23H,6-14H2,1-5H3,(H,24,25)
InChIKeyTUXWFJXMRUCSQH-UHFFFAOYSA-N
MW412.64 g/mol
LogP4.44
Rot. Bonds7

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

6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid (PubChem CID 162402327) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is 6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid
PubChem CID162402327
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid
SMILESCC[Si](CC)(CC)OC1CCC2C3(C)CC(C(=O)O)OC3CCC2(C)C1CO
InChIInChI=1S/C22H40O5Si/c1-6-28(7-2,8-3)27-16-9-10-18-21(4,15(16)14-23)12-11-19-22(18,5)13-17(26-19)20(24)25/h15-19,23H,6-14H2,1-5H3,(H,24,25)
InChIKeyTUXWFJXMRUCSQH-UHFFFAOYSA-N
XLogP4.44
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,3aR,5aR,7S,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-7-((trimethylsilyl)oxy)decahydronaphtho[2,1-b]furan-2(1H)-one
CID 140229636
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
methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate
CID 162401719
methyl 2-[(1R,4R,6S,8S,9R,12R)-6-hydroxy-4,8-dimethyl-3,10-dioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate
CID 174021826
(1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one
CID 11014778
methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate
CID 11070882
methyl 2-[(1R,4R,8S,9R,10S,11R,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate
CID 11762580
(3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one
CID 102518714
methyl (1R,4S,8S,9R,10R,12R)-4,8,10-trimethyl-3-oxo-9-trimethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate
CID 122390336
(1R,2R,5S,6S,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,6-dimethyl-11-oxatricyclo[5.3.2.01,6]dodecan-12-one
CID 177511317
(1R,4S,8S,9R,10R,12R)-9-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 177551199

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid?
The IUPAC name of 6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid (CID 162402327) is 6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid?
The canonical SMILES for 6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid is CC[Si](CC)(CC)OC1CCC2C3(C)CC(C(=O)O)OC3CCC2(C)C1CO.
What is the InChIKey of 6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid?
The InChIKey is TUXWFJXMRUCSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-6-28(7-2,8-3)27-16-9-10-18-21(4,15(16)14-23)12-11-19-22(18,5)13-17(26-19)20(24)25/h15-19,23H,6-14H2,1-5H3,(H,24,25).
What are the key properties of 6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid?
6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid has a molecular weight of 412.64 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid is sourced from PubChem (CID 162402327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).