ethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate

C21H22O2 — CID 50916043

IUPACethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate
SMILESCCOC(=O)C12Cc3ccccc3C(C)(C1)c1ccccc1C2
InChIInChI=1S/C21H22O2/c1-3-23-19(22)21-12-15-8-4-6-10-17(15)20(2,14-21)18-11-7-5-9-16(18)13-21/h4-11H,3,12-14H2,1-2H3
InChIKeyGUCYUANORCYWSK-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.04
Rot. Bonds2

About ethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate

ethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate (PubChem CID 50916043) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is ethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate
PubChem CID50916043
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Nameethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate
SMILESCCOC(=O)C12Cc3ccccc3C(C)(C1)c1ccccc1C2
InChIInChI=1S/C21H22O2/c1-3-23-19(22)21-12-15-8-4-6-10-17(15)20(2,14-21)18-11-7-5-9-16(18)13-21/h4-11H,3,12-14H2,1-2H3
InChIKeyGUCYUANORCYWSK-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate?
The IUPAC name of ethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate (CID 50916043) is ethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate.
What is the SMILES notation for ethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate?
The canonical SMILES for ethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate is CCOC(=O)C12Cc3ccccc3C(C)(C1)c1ccccc1C2.
What is the InChIKey of ethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate?
The InChIKey is GUCYUANORCYWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-3-23-19(22)21-12-15-8-4-6-10-17(15)20(2,14-21)18-11-7-5-9-16(18)13-21/h4-11H,3,12-14H2,1-2H3.
What are the key properties of ethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate?
ethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyltetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-9-carboxylate is sourced from PubChem (CID 50916043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).