(1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid

C22H36O6Si — CID 139255190

IUPAC(1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid
SMILESCCOC(=O)[C@]12C=C(C(=O)O)[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C22H36O6Si/c1-7-26-20(25)22-13-16(19(23)24)21(6,28-22)15-12-11-14(5)17(15)18(22)27-29(8-2,9-3)10-4/h13-15,17-18H,7-12H2,1-6H3,(H,23,24)/t14-,15-,17-,18-,21-,22-/m1/s1
InChIKeyBIRHHINFLIOSSM-HLEMCZNHSA-N
MW424.61 g/mol
LogP4.15
Rot. Bonds8

About (1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid

(1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid (PubChem CID 139255190) has the molecular formula C22H36O6Si and a molecular weight of 424.61 g/mol. Its IUPAC name is (1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid
PubChem CID139255190
Molecular FormulaC22H36O6Si
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name(1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid
SMILESCCOC(=O)[C@]12C=C(C(=O)O)[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C22H36O6Si/c1-7-26-20(25)22-13-16(19(23)24)21(6,28-22)15-12-11-14(5)17(15)18(22)27-29(8-2,9-3)10-4/h13-15,17-18H,7-12H2,1-6H3,(H,23,24)/t14-,15-,17-,18-,21-,22-/m1/s1
InChIKeyBIRHHINFLIOSSM-HLEMCZNHSA-N
XLogP4.15
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid?
The IUPAC name of (1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid (CID 139255190) is (1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid.
What is the SMILES notation for (1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid?
The canonical SMILES for (1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid is CCOC(=O)[C@]12C=C(C(=O)O)[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@H]2O[Si](CC)(CC)CC.
What is the InChIKey of (1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid?
The InChIKey is BIRHHINFLIOSSM-HLEMCZNHSA-N. The full InChI is InChI=1S/C22H36O6Si/c1-7-26-20(25)22-13-16(19(23)24)21(6,28-22)15-12-11-14(5)17(15)18(22)27-29(8-2,9-3)10-4/h13-15,17-18H,7-12H2,1-6H3,(H,23,24)/t14-,15-,17-,18-,21-,22-/m1/s1.
What are the key properties of (1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid?
(1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid has a molecular weight of 424.61 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,7R,8R)-8-ethoxycarbonyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-10-carboxylic acid is sourced from PubChem (CID 139255190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).