ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate

C29H38O5S — CID 149125935

IUPACethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate
SMILESC=C1C[C@]23CC[C@H]1CC2C1(C(=O)OCC)CCCC(C)=C(C)[C@@H]1C[C@H]3OS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H38O5S/c1-5-33-27(30)29-14-9-10-19(2)21(4)24(29)17-26(34-35(31,32)23-11-7-6-8-12-23)28-15-13-22(16-25(28)29)20(3)18-28/h6-8,11-12,22,24-26H,3,5,9-10,13-18H2,1-2,4H3/t22-,24-,25?,26+,28+,29?/m0/s1
InChIKeyRAXATJSDIYLLRV-ABUNHIHQSA-N
MW498.69 g/mol
LogP6.21
Rot. Bonds5

About ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate

ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate (PubChem CID 149125935) has the molecular formula C29H38O5S and a molecular weight of 498.69 g/mol. Its IUPAC name is ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate
PubChem CID149125935
Molecular FormulaC29H38O5S
Molecular Weight498.69 g/mol
Exact Mass498.24
IUPAC Nameethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate
SMILESC=C1C[C@]23CC[C@H]1CC2C1(C(=O)OCC)CCCC(C)=C(C)[C@@H]1C[C@H]3OS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H38O5S/c1-5-33-27(30)29-14-9-10-19(2)21(4)24(29)17-26(34-35(31,32)23-11-7-6-8-12-23)28-15-13-22(16-25(28)29)20(3)18-28/h6-8,11-12,22,24-26H,3,5,9-10,13-18H2,1-2,4H3/t22-,24-,25?,26+,28+,29?/m0/s1
InChIKeyRAXATJSDIYLLRV-ABUNHIHQSA-N
XLogP6.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate?
The IUPAC name of ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate (CID 149125935) is ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate is C=C1C[C@]23CC[C@H]1CC2C1(C(=O)OCC)CCCC(C)=C(C)[C@@H]1C[C@H]3OS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate?
The InChIKey is RAXATJSDIYLLRV-ABUNHIHQSA-N. The full InChI is InChI=1S/C29H38O5S/c1-5-33-27(30)29-14-9-10-19(2)21(4)24(29)17-26(34-35(31,32)23-11-7-6-8-12-23)28-15-13-22(16-25(28)29)20(3)18-28/h6-8,11-12,22,24-26H,3,5,9-10,13-18H2,1-2,4H3/t22-,24-,25?,26+,28+,29?/m0/s1.
What are the key properties of ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate?
ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate has a molecular weight of 498.69 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S,13S)-2-(benzenesulfonyloxy)-5,6-dimethyl-14-methylidenetetracyclo[11.2.2.01,11.04,10]heptadec-5-ene-10-carboxylate is sourced from PubChem (CID 149125935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).