10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione

C17H8O7 — CID 90117549

IUPAC10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione
SMILESO=C1OC(=O)Oc2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1
InChIInChI=1S/C17H8O7/c18-11-8-13(9-4-2-1-3-5-9)21-14-10(11)6-7-12-15(14)23-17(20)24-16(19)22-12/h1-8H
InChIKeyZSXLESXCSVDQMT-UHFFFAOYSA-N
MW324.24 g/mol
LogP3.49
Rot. Bonds1

About 10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione

10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione (PubChem CID 90117549) has the molecular formula C17H8O7 and a molecular weight of 324.24 g/mol. Its IUPAC name is 10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione.

Molecular Properties

Compound Name10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione
PubChem CID90117549
Molecular FormulaC17H8O7
Molecular Weight324.24 g/mol
Exact Mass324.03
IUPAC Name10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione
SMILESO=C1OC(=O)Oc2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1
InChIInChI=1S/C17H8O7/c18-11-8-13(9-4-2-1-3-5-9)21-14-10(11)6-7-12-15(14)23-17(20)24-16(19)22-12/h1-8H
InChIKeyZSXLESXCSVDQMT-UHFFFAOYSA-N
XLogP3.49
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

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CID 1880
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CID 5274461
2-phenyl-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-4-one
CID 102355326
(8R)-8-ethenyl-8-methyl-2-phenyl-9H-furo[2,3-h]chromen-4-one
CID 101371809
4-oxo-2-phenylchromene-8-carbaldehyde
CID 13233926
8-(hydroxymethyl)-2-phenylchromen-4-one
CID 141073629
bis(dihydroxy(oxo)phosphanium);7,8-dihydroxy-2-phenylchromen-4-one
CID 175725603
2-phenylchromen-4-one
CID 90124083
8-benzyl-2-phenylchromen-4-one
CID 69123022
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 10670365
copper;2-phenylchromen-4-one
CID 175169427

Frequently Asked Questions

What is the IUPAC name of 10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione?
The IUPAC name of 10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione (CID 90117549) is 10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione.
What is the SMILES notation for 10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione?
The canonical SMILES for 10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione is O=C1OC(=O)Oc2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1.
What is the InChIKey of 10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione?
The InChIKey is ZSXLESXCSVDQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8O7/c18-11-8-13(9-4-2-1-3-5-9)21-14-10(11)6-7-12-15(14)23-17(20)24-16(19)22-12/h1-8H.
What are the key properties of 10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione?
10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione has a molecular weight of 324.24 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenylpyrano[3,2-i][1,3,5]benzotrioxepine-2,4,8-trione is sourced from PubChem (CID 90117549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).