ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate

C21H28O3 — CID 139118287

IUPACethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate
SMILESC=C[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@]3(C=C)C[C@H]1CC(=O)[C@]23C(=O)OCC
InChIInChI=1S/C21H28O3/c1-5-19-12-15-13(4)8-9-16(15)20(6-2)11-14(19)10-17(22)21(19,20)18(23)24-7-3/h5-6,13-16H,1-2,7-12H2,3-4H3/t13-,14+,15-,16-,19-,20-,21-/m0/s1
InChIKeyMFHKQYUQQCKYHP-PHALZCCXSA-N
MW328.45 g/mol
LogP3.94
Rot. Bonds4

About ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate

ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate (PubChem CID 139118287) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate
PubChem CID139118287
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Nameethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate
SMILESC=C[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@]3(C=C)C[C@H]1CC(=O)[C@]23C(=O)OCC
InChIInChI=1S/C21H28O3/c1-5-19-12-15-13(4)8-9-16(15)20(6-2)11-14(19)10-17(22)21(19,20)18(23)24-7-3/h5-6,13-16H,1-2,7-12H2,3-4H3/t13-,14+,15-,16-,19-,20-,21-/m0/s1
InChIKeyMFHKQYUQQCKYHP-PHALZCCXSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate (CID 139118287) is ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate is C=C[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@]3(C=C)C[C@H]1CC(=O)[C@]23C(=O)OCC.
What is the InChIKey of ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate?
The InChIKey is MFHKQYUQQCKYHP-PHALZCCXSA-N. The full InChI is InChI=1S/C21H28O3/c1-5-19-12-15-13(4)8-9-16(15)20(6-2)11-14(19)10-17(22)21(19,20)18(23)24-7-3/h5-6,13-16H,1-2,7-12H2,3-4H3/t13-,14+,15-,16-,19-,20-,21-/m0/s1.
What are the key properties of ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate?
ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4S,5S,8S,9R,11S)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate is sourced from PubChem (CID 139118287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).