methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate

C24H40O3Si — CID 91752486

IUPACmethyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C3C[C@@H]4C5C[C@]3(C[C@@]54C)[C@H](O[Si](C)(C)C)CC21
InChIInChI=1S/C24H40O3Si/c1-21-9-8-10-22(2,20(25)26-4)17(21)12-19(27-28(5,6)7)24-13-16-15(11-18(21)24)23(16,3)14-24/h15-19H,8-14H2,1-7H3/t15-,16?,17?,18?,19-,21-,22-,23-,24-/m1/s1
InChIKeyNSQQWIMKIXFQDW-NMYVPERSSA-N
MW404.67 g/mol
LogP5.65
Rot. Bonds3

About methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate

methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate (PubChem CID 91752486) has the molecular formula C24H40O3Si and a molecular weight of 404.67 g/mol. Its IUPAC name is methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate
PubChem CID91752486
Molecular FormulaC24H40O3Si
Molecular Weight404.67 g/mol
Exact Mass404.27
IUPAC Namemethyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C3C[C@@H]4C5C[C@]3(C[C@@]54C)[C@H](O[Si](C)(C)C)CC21
InChIInChI=1S/C24H40O3Si/c1-21-9-8-10-22(2,20(25)26-4)17(21)12-19(27-28(5,6)7)24-13-16-15(11-18(21)24)23(16,3)14-24/h15-19H,8-14H2,1-7H3/t15-,16?,17?,18?,19-,21-,22-,23-,24-/m1/s1
InChIKeyNSQQWIMKIXFQDW-NMYVPERSSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.67
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate?
The IUPAC name of methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate (CID 91752486) is methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate?
The canonical SMILES for methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)C3C[C@@H]4C5C[C@]3(C[C@@]54C)[C@H](O[Si](C)(C)C)CC21.
What is the InChIKey of methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate?
The InChIKey is NSQQWIMKIXFQDW-NMYVPERSSA-N. The full InChI is InChI=1S/C24H40O3Si/c1-21-9-8-10-22(2,20(25)26-4)17(21)12-19(27-28(5,6)7)24-13-16-15(11-18(21)24)23(16,3)14-24/h15-19H,8-14H2,1-7H3/t15-,16?,17?,18?,19-,21-,22-,23-,24-/m1/s1.
What are the key properties of methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate?
methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate has a molecular weight of 404.67 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R,9S,12R,13R)-5,9,13-trimethyl-2-trimethylsilyloxypentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate is sourced from PubChem (CID 91752486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).