ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate

C30H28N2O6 — CID 70204490

IUPACethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2cc(C3c4ccc(C)cc4C=Cc4cc(C)c(OC)cc43)c(=O)[nH]c2=O)o1
InChIInChI=1S/C30H28N2O6/c1-5-37-29(34)25-11-9-21(38-25)15-32-16-24(28(33)31-30(32)35)27-22-10-6-17(2)12-19(22)7-8-20-13-18(3)26(36-4)14-23(20)27/h6-14,16,27H,5,15H2,1-4H3,(H,31,33,35)
InChIKeyKEUGUUMITJNFHZ-UHFFFAOYSA-N
MW512.56 g/mol
LogP4.64
Rot. Bonds6

About ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate

ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 70204490) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate
PubChem CID70204490
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Nameethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2cc(C3c4ccc(C)cc4C=Cc4cc(C)c(OC)cc43)c(=O)[nH]c2=O)o1
InChIInChI=1S/C30H28N2O6/c1-5-37-29(34)25-11-9-21(38-25)15-32-16-24(28(33)31-30(32)35)27-22-10-6-17(2)12-19(22)7-8-20-13-18(3)26(36-4)14-23(20)27/h6-14,16,27H,5,15H2,1-4H3,(H,31,33,35)
InChIKeyKEUGUUMITJNFHZ-UHFFFAOYSA-N
XLogP4.64
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate (CID 70204490) is ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(Cn2cc(C3c4ccc(C)cc4C=Cc4cc(C)c(OC)cc43)c(=O)[nH]c2=O)o1.
What is the InChIKey of ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is KEUGUUMITJNFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-5-37-29(34)25-11-9-21(38-25)15-32-16-24(28(33)31-30(32)35)27-22-10-6-17(2)12-19(22)7-8-20-13-18(3)26(36-4)14-23(20)27/h6-14,16,27H,5,15H2,1-4H3,(H,31,33,35).
What are the key properties of ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate?
ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 512.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-(5-methoxy-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 70204490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).