3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one

C26H28O9 — CID 101161930

IUPAC3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one
SMILESO=C(c1ccc2c(c1)OCCOCCOCCOCCOCCO2)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H28O9/c27-25(21-17-19-3-1-2-4-22(19)35-26(21)28)20-5-6-23-24(18-20)34-16-14-32-12-10-30-8-7-29-9-11-31-13-15-33-23/h1-6,17-18H,7-16H2
InChIKeyZHSIUPBKWWHJCZ-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.86
Rot. Bonds2

About 3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one

3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one (PubChem CID 101161930) has the molecular formula C26H28O9 and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one
PubChem CID101161930
Molecular FormulaC26H28O9
Molecular Weight484.50 g/mol
Exact Mass484.17
IUPAC Name3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one
SMILESO=C(c1ccc2c(c1)OCCOCCOCCOCCOCCO2)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H28O9/c27-25(21-17-19-3-1-2-4-22(19)35-26(21)28)20-5-6-23-24(18-20)34-16-14-32-12-10-30-8-7-29-9-11-31-13-15-33-23/h1-6,17-18H,7-16H2
InChIKeyZHSIUPBKWWHJCZ-UHFFFAOYSA-N
XLogP2.86
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide
CID 4686766
3-(4-tert-butylbenzoyl)chromen-2-one
CID 132581750
4-(2-oxochromene-3-carbonyl)benzonitrile
CID 12777069
7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one
CID 134912074
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923
1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)ethanone
CID 3911959
2-oxochromene-3-carboxylic acid
CID 161011590
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide
CID 39966975
3-[5-(2-oxochromene-3-carbonyl)-2-pyridinyl]chromen-2-one
CID 10949283
N-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide
CID 7564205

Frequently Asked Questions

What is the IUPAC name of 3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one?
The IUPAC name of 3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one (CID 101161930) is 3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one?
The canonical SMILES for 3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one is O=C(c1ccc2c(c1)OCCOCCOCCOCCOCCO2)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one?
The InChIKey is ZHSIUPBKWWHJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O9/c27-25(21-17-19-3-1-2-4-22(19)35-26(21)28)20-5-6-23-24(18-20)34-16-14-32-12-10-30-8-7-29-9-11-31-13-15-33-23/h1-6,17-18H,7-16H2.
What are the key properties of 3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one?
3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one has a molecular weight of 484.50 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one is sourced from PubChem (CID 101161930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).