ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate

C21H22O5 — CID 56651449

IUPACethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate
SMILESCCOC(=O)C1=Cc2cc(OC)ccc2-c2cc(OC)c(OC)cc2C1
InChIInChI=1S/C21H22O5/c1-5-26-21(22)15-8-13-10-16(23-2)6-7-17(13)18-12-20(25-4)19(24-3)11-14(18)9-15/h6-8,10-12H,5,9H2,1-4H3
InChIKeyRSIXOKYFEMRQOO-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.88
Rot. Bonds5

About ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate

ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate (PubChem CID 56651449) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate.

Molecular Properties

Compound Nameethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate
PubChem CID56651449
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Nameethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate
SMILESCCOC(=O)C1=Cc2cc(OC)ccc2-c2cc(OC)c(OC)cc2C1
InChIInChI=1S/C21H22O5/c1-5-26-21(22)15-8-13-10-16(23-2)6-7-17(13)18-12-20(25-4)19(24-3)11-14(18)9-15/h6-8,10-12H,5,9H2,1-4H3
InChIKeyRSIXOKYFEMRQOO-UHFFFAOYSA-N
XLogP3.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate?
The IUPAC name of ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate (CID 56651449) is ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate.
What is the SMILES notation for ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate?
The canonical SMILES for ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate is CCOC(=O)C1=Cc2cc(OC)ccc2-c2cc(OC)c(OC)cc2C1.
What is the InChIKey of ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate?
The InChIKey is RSIXOKYFEMRQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-5-26-21(22)15-8-13-10-16(23-2)6-7-17(13)18-12-20(25-4)19(24-3)11-14(18)9-15/h6-8,10-12H,5,9H2,1-4H3.
What are the key properties of ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate?
ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate is sourced from PubChem (CID 56651449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).