2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate

C25H28O6 — CID 14936255

IUPAC2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate
SMILESCCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)c2c(cc3c(C)cc(C)cc(C)c2-3)C1C
InChIInChI=1S/C25H28O6/c1-8-31-25(28)19-15(5)17-11-16-13(3)9-12(2)10-14(4)18(16)20(17)22(24(27)30-7)21(19)23(26)29-6/h9-11,15,19H,8H2,1-7H3
InChIKeyYFPLFRMKEZSODD-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.11
Rot. Bonds4

About 2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate

2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate (PubChem CID 14936255) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate
PubChem CID14936255
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate
SMILESCCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)c2c(cc3c(C)cc(C)cc(C)c2-3)C1C
InChIInChI=1S/C25H28O6/c1-8-31-25(28)19-15(5)17-11-16-13(3)9-12(2)10-14(4)18(16)20(17)22(24(27)30-7)21(19)23(26)29-6/h9-11,15,19H,8H2,1-7H3
InChIKeyYFPLFRMKEZSODD-UHFFFAOYSA-N
XLogP4.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate (CID 14936255) is 2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate is CCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)c2c(cc3c(C)cc(C)cc(C)c2-3)C1C.
What is the InChIKey of 2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate?
The InChIKey is YFPLFRMKEZSODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-8-31-25(28)19-15(5)17-11-16-13(3)9-12(2)10-14(4)18(16)20(17)22(24(27)30-7)21(19)23(26)29-6/h9-11,15,19H,8H2,1-7H3.
What are the key properties of 2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate?
2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate has a molecular weight of 424.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate is sourced from PubChem (CID 14936255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).