butyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate

C17H18O7 — CID 71505388

IUPACbutyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1
InChIInChI=1S/C17H18O7/c1-3-4-5-24-17(22)10-6-9-8-12(23-2)15(20)16(21)13(9)14(19)11(18)7-10/h6-8,20-21H,3-5H2,1-2H3,(H,18,19)
InChIKeyLHGKFYVCNTXZIJ-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.28
Rot. Bonds5

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

butyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 71505388) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is butyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namebutyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID71505388
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Namebutyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1
InChIInChI=1S/C17H18O7/c1-3-4-5-24-17(22)10-6-9-8-12(23-2)15(20)16(21)13(9)14(19)11(18)7-10/h6-8,20-21H,3-5H2,1-2H3,(H,18,19)
InChIKeyLHGKFYVCNTXZIJ-UHFFFAOYSA-N
XLogP2.28
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of butyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate (CID 71505388) is butyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for butyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for butyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate is CCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1.
What is the InChIKey of butyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is LHGKFYVCNTXZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7/c1-3-4-5-24-17(22)10-6-9-8-12(23-2)15(20)16(21)13(9)14(19)11(18)7-10/h6-8,20-21H,3-5H2,1-2H3,(H,18,19).
What are the key properties of butyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
butyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 334.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 71505388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).