methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate

C26H30O8 — CID 45267150

IUPACmethyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate
SMILESCCCCCc1c2c(cc(O)c1C(=O)OC)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIInChI=1S/C26H30O8/c1-5-7-9-10-16-22(25(29)32-4)19(28)14-21-24(16)33-20-13-15(31-3)12-17(18(27)11-8-6-2)23(20)26(30)34-21/h12-14,28H,5-11H2,1-4H3
InChIKeyXQTRWYHOGMCUKF-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.62
Rot. Bonds10

About methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate

methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate (PubChem CID 45267150) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate
PubChem CID45267150
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Namemethyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate
SMILESCCCCCc1c2c(cc(O)c1C(=O)OC)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIInChI=1S/C26H30O8/c1-5-7-9-10-16-22(25(29)32-4)19(28)14-21-24(16)33-20-13-15(31-3)12-17(18(27)11-8-6-2)23(20)26(30)34-21/h12-14,28H,5-11H2,1-4H3
InChIKeyXQTRWYHOGMCUKF-UHFFFAOYSA-N
XLogP5.62
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-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 methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate (CID 45267150) is methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate is CCCCCc1c2c(cc(O)c1C(=O)OC)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2.
What is the InChIKey of methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate?
The InChIKey is XQTRWYHOGMCUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8/c1-5-7-9-10-16-22(25(29)32-4)19(28)14-21-24(16)33-20-13-15(31-3)12-17(18(27)11-8-6-2)23(20)26(30)34-21/h12-14,28H,5-11H2,1-4H3.
What are the key properties of methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate?
methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate is sourced from PubChem (CID 45267150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).