ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C29H42O5S — CID 134138293

IUPACethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H42O5S/c1-6-33-25(30)28(5)15-7-14-27(4)22(28)13-17-29-18-24(26(3,19-29)16-12-23(27)29)34-35(31,32)21-10-8-20(2)9-11-21/h8-11,22-24H,6-7,12-19H2,1-5H3/t22-,23-,24+,26-,27+,28+,29-/m0/s1
InChIKeyVMUVTORVQQLFSJ-MYINBUQOSA-N
MW502.72 g/mol
LogP6.44
Rot. Bonds5

About ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 134138293) has the molecular formula C29H42O5S and a molecular weight of 502.72 g/mol. Its IUPAC name is ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID134138293
Molecular FormulaC29H42O5S
Molecular Weight502.72 g/mol
Exact Mass502.28
IUPAC Nameethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H42O5S/c1-6-33-25(30)28(5)15-7-14-27(4)22(28)13-17-29-18-24(26(3,19-29)16-12-23(27)29)34-35(31,32)21-10-8-20(2)9-11-21/h8-11,22-24H,6-7,12-19H2,1-5H3/t22-,23-,24+,26-,27+,28+,29-/m0/s1
InChIKeyVMUVTORVQQLFSJ-MYINBUQOSA-N
XLogP6.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 134138293) is ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is VMUVTORVQQLFSJ-MYINBUQOSA-N. The full InChI is InChI=1S/C29H42O5S/c1-6-33-25(30)28(5)15-7-14-27(4)22(28)13-17-29-18-24(26(3,19-29)16-12-23(27)29)34-35(31,32)21-10-8-20(2)9-11-21/h8-11,22-24H,6-7,12-19H2,1-5H3/t22-,23-,24+,26-,27+,28+,29-/m0/s1.
What are the key properties of ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 502.72 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,5R,9S,10R,13S,14R)-5,9,13-trimethyl-14-(4-methylphenyl)sulfonyloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 134138293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).