3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid

C25H30O7 — CID 57357939

IUPAC3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
SMILESCCCCCc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
InChIInChI=1S/C25H30O7/c1-4-6-8-10-15-12-16(30-3)13-19-21(15)25(29)32-20-14-18(26)22(24(27)28)17(23(20)31-19)11-9-7-5-2/h12-14,26H,4-11H2,1-3H3,(H,27,28)
InChIKeyRWVJYKHAFMWADK-UHFFFAOYSA-N
MW442.51 g/mol
LogP5.89
Rot. Bonds10

About 3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid

3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid (PubChem CID 57357939) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is 3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
PubChem CID57357939
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
SMILESCCCCCc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
InChIInChI=1S/C25H30O7/c1-4-6-8-10-15-12-16(30-3)13-19-21(15)25(29)32-20-14-18(26)22(24(27)28)17(23(20)31-19)11-9-7-5-2/h12-14,26H,4-11H2,1-3H3,(H,27,28)
InChIKeyRWVJYKHAFMWADK-UHFFFAOYSA-N
XLogP5.89
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid?
The IUPAC name of 3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid (CID 57357939) is 3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid is CCCCCc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2.
What is the InChIKey of 3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid?
The InChIKey is RWVJYKHAFMWADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O7/c1-4-6-8-10-15-12-16(30-3)13-19-21(15)25(29)32-20-14-18(26)22(24(27)28)17(23(20)31-19)11-9-7-5-2/h12-14,26H,4-11H2,1-3H3,(H,27,28).
What are the key properties of 3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid?
3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid has a molecular weight of 442.51 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid is sourced from PubChem (CID 57357939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).