ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate

C42H36O9 — CID 135028939

IUPACethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate
SMILESCCOC(=O)Cc1oc2c(c1-c1ccccc1)c1oc(CC(=O)OCC)c(-c3ccccc3)c1c1oc(CC(=O)OCC)c(-c3ccccc3)c21
InChIInChI=1S/C42H36O9/c1-4-46-31(43)22-28-34(25-16-10-7-11-17-25)37-40(49-28)38-35(26-18-12-8-13-19-26)29(23-32(44)47-5-2)51-42(38)39-36(27-20-14-9-15-21-27)30(50-41(37)39)24-33(45)48-6-3/h7-21H,4-6,22-24H2,1-3H3
InChIKeyIAVVJJFOMCRQEC-UHFFFAOYSA-N
MW684.74 g/mol
LogP9.24
Rot. Bonds12

About ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate

ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate (PubChem CID 135028939) has the molecular formula C42H36O9 and a molecular weight of 684.74 g/mol. Its IUPAC name is ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate
PubChem CID135028939
Molecular FormulaC42H36O9
Molecular Weight684.74 g/mol
Exact Mass684.24
IUPAC Nameethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate
SMILESCCOC(=O)Cc1oc2c(c1-c1ccccc1)c1oc(CC(=O)OCC)c(-c3ccccc3)c1c1oc(CC(=O)OCC)c(-c3ccccc3)c21
InChIInChI=1S/C42H36O9/c1-4-46-31(43)22-28-34(25-16-10-7-11-17-25)37-40(49-28)38-35(26-18-12-8-13-19-26)29(23-32(44)47-5-2)51-42(38)39-36(27-20-14-9-15-21-27)30(50-41(37)39)24-33(45)48-6-3/h7-21H,4-6,22-24H2,1-3H3
InChIKeyIAVVJJFOMCRQEC-UHFFFAOYSA-N
XLogP9.24
TPSA118.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.74
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate?
The IUPAC name of ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate (CID 135028939) is ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate.
What is the SMILES notation for ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate?
The canonical SMILES for ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate is CCOC(=O)Cc1oc2c(c1-c1ccccc1)c1oc(CC(=O)OCC)c(-c3ccccc3)c1c1oc(CC(=O)OCC)c(-c3ccccc3)c21.
What is the InChIKey of ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate?
The InChIKey is IAVVJJFOMCRQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36O9/c1-4-46-31(43)22-28-34(25-16-10-7-11-17-25)37-40(49-28)38-35(26-18-12-8-13-19-26)29(23-32(44)47-5-2)51-42(38)39-36(27-20-14-9-15-21-27)30(50-41(37)39)24-33(45)48-6-3/h7-21H,4-6,22-24H2,1-3H3.
What are the key properties of ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate?
ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate has a molecular weight of 684.74 g/mol, XLogP of 9.24, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9,14-bis(2-ethoxy-2-oxoethyl)-5,10,15-triphenyl-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]acetate is sourced from PubChem (CID 135028939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).