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

C21H28O3 — CID 134939694

IUPACethyl (4R,5R,8R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate
SMILESC=CC12C[C@@H]3[C@H](C)CC[C@H]3C3(C=C)CC1CC(=O)C23C(=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?/m1/s1
InChIKeyMFHKQYUQQCKYHP-MRDQKCPDSA-N
MW328.45 g/mol
LogP3.94
Rot. Bonds4

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

ethyl (4R,5R,8R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate (PubChem CID 134939694) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is ethyl (4R,5R,8R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R,8R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate
PubChem CID134939694
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Nameethyl (4R,5R,8R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate
SMILESC=CC12C[C@@H]3[C@H](C)CC[C@H]3C3(C=C)CC1CC(=O)C23C(=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?/m1/s1
InChIKeyMFHKQYUQQCKYHP-MRDQKCPDSA-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'}

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Related Compounds

ethyl (1R,2S,4R,5R,8R,9S,11R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate
CID 11404697
dimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate
CID 135066963
diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate
CID 135066983
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
ethyl (2S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate
CID 155453045
ethyl (2S,11R,15R,16S)-2,16-dimethyl-6-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate
CID 155752344
ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-6-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate
CID 169019444
ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate
CID 169019451
ethyl (1S,2S,8S,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate
CID 170239319
ethyl (1S,2S,8S,12S,15R,16S)-2,16-dimethyl-6-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate
CID 170239320
ethyl (1R,2S,4S,7S)-7-ethenyl-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 10421095
methyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate
CID 10515628

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R,8R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate?
The IUPAC name of ethyl (4R,5R,8R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate (CID 134939694) is ethyl (4R,5R,8R)-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 (4R,5R,8R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate?
The canonical SMILES for ethyl (4R,5R,8R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate is C=CC12C[C@@H]3[C@H](C)CC[C@H]3C3(C=C)CC1CC(=O)C23C(=O)OCC.
What is the InChIKey of ethyl (4R,5R,8R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate?
The InChIKey is MFHKQYUQQCKYHP-MRDQKCPDSA-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?/m1/s1.
What are the key properties of ethyl (4R,5R,8R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate?
ethyl (4R,5R,8R)-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 (4R,5R,8R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate is sourced from PubChem (CID 134939694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).