octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate

C21H26O6 — CID 52917784

IUPACoctyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(C)cc2c1
InChIInChI=1S/C21H26O6/c1-3-4-5-6-7-8-9-27-21(26)15-11-14-10-13(2)18(23)20(25)17(14)19(24)16(22)12-15/h10-12,23,25H,3-9H2,1-2H3,(H,22,24)
InChIKeyFQNVNPGBGVFDQQ-UHFFFAOYSA-N
MW374.43 g/mol
LogP4.14
Rot. Bonds8

About octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate

octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 52917784) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Nameoctyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID52917784
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Nameoctyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(C)cc2c1
InChIInChI=1S/C21H26O6/c1-3-4-5-6-7-8-9-27-21(26)15-11-14-10-13(2)18(23)20(25)17(14)19(24)16(22)12-15/h10-12,23,25H,3-9H2,1-2H3,(H,22,24)
InChIKeyFQNVNPGBGVFDQQ-UHFFFAOYSA-N
XLogP4.14
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate (CID 52917784) is octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate is CCCCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(C)cc2c1.
What is the InChIKey of octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is FQNVNPGBGVFDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-3-4-5-6-7-8-9-27-21(26)15-11-14-10-13(2)18(23)20(25)17(14)19(24)16(22)12-15/h10-12,23,25H,3-9H2,1-2H3,(H,22,24).
What are the key properties of octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate?
octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 374.43 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 52917784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).