9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid

C27H32O8 — CID 162968276

IUPAC9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
SMILESCCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(OC)c(C(=O)O)c(CCCCC)c1O2
InChIInChI=1S/C27H32O8/c1-4-6-8-10-17(28)12-16-13-18(29)14-21-23(16)27(32)35-22-15-20(33-3)24(26(30)31)19(25(22)34-21)11-9-7-5-2/h13-15,29H,4-12H2,1-3H3,(H,30,31)
InChIKeyMSKUGUAVMUYBCM-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.85
Rot. Bonds12

About 9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid

9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid (PubChem CID 162968276) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is 9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid.

Molecular Properties

Compound Name9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
PubChem CID162968276
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Name9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
SMILESCCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(OC)c(C(=O)O)c(CCCCC)c1O2
InChIInChI=1S/C27H32O8/c1-4-6-8-10-17(28)12-16-13-18(29)14-21-23(16)27(32)35-22-15-20(33-3)24(26(30)31)19(25(22)34-21)11-9-7-5-2/h13-15,29H,4-12H2,1-3H3,(H,30,31)
InChIKeyMSKUGUAVMUYBCM-UHFFFAOYSA-N
XLogP5.85
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid?
The IUPAC name of 9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid (CID 162968276) is 9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid.
What is the SMILES notation for 9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid?
The canonical SMILES for 9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid is CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(OC)c(C(=O)O)c(CCCCC)c1O2.
What is the InChIKey of 9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid?
The InChIKey is MSKUGUAVMUYBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O8/c1-4-6-8-10-17(28)12-16-13-18(29)14-21-23(16)27(32)35-22-15-20(33-3)24(26(30)31)19(25(22)34-21)11-9-7-5-2/h13-15,29H,4-12H2,1-3H3,(H,30,31).
What are the key properties of 9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid?
9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid is sourced from PubChem (CID 162968276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).