8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one

C38H22O8 — CID 135196705

IUPAC8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one
SMILESO=c1c2ccccc2oc2ccc3cc4c(cc3c12)OC(c1cc2ccc3c(c2c2c(=O)c5ccccc5oc12)OCCO3)CO4
InChIInChI=1S/C38H22O8/c39-35-21-5-1-3-7-25(21)44-27-11-9-19-16-29-30(17-23(19)33(27)35)45-31(18-43-29)24-15-20-10-12-28-38(42-14-13-41-28)32(20)34-36(40)22-6-2-4-8-26(22)46-37(24)34/h1-12,15-17,31H,13-14,18H2
InChIKeyLJEWDMFADUAKQV-UHFFFAOYSA-N
MW606.59 g/mol
LogP7.80
Rot. Bonds1

About 8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one

8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one (PubChem CID 135196705) has the molecular formula C38H22O8 and a molecular weight of 606.59 g/mol. Its IUPAC name is 8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one.

Molecular Properties

Compound Name8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one
PubChem CID135196705
Molecular FormulaC38H22O8
Molecular Weight606.59 g/mol
Exact Mass606.13
IUPAC Name8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one
SMILESO=c1c2ccccc2oc2ccc3cc4c(cc3c12)OC(c1cc2ccc3c(c2c2c(=O)c5ccccc5oc12)OCCO3)CO4
InChIInChI=1S/C38H22O8/c39-35-21-5-1-3-7-25(21)44-27-11-9-19-16-29-30(17-23(19)33(27)35)45-31(18-43-29)24-15-20-10-12-28-38(42-14-13-41-28)32(20)34-36(40)22-6-2-4-8-26(22)46-37(24)34/h1-12,15-17,31H,13-14,18H2
InChIKeyLJEWDMFADUAKQV-UHFFFAOYSA-N
XLogP7.80
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.59
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one with MolForge

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Related Compounds

2,3-dihydro-[1,4]benzodioxino[8,7-b]xanthen-13-one
CID 135167543
6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one
CID 135193746
12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one
CID 135196797
16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one
CID 135193875
18-methoxy-5,7,14-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one
CID 135196704
16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one
CID 157153662
ethyl 7-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]xanthene-2-carboxylate
CID 10087734
2,3-dihydro-1H-pyrano[2,3-c]xanthen-7-one
CID 58280704
4-methylpyrano[2,3-a]xanthene-2,12-dione
CID 13270680
9-fluorobenzo[a]xanthen-12-one
CID 135193713
2-(4-chloro-2-pyridinyl)benzo[f]chromen-1-one;2-(5-chloro-2-pyridinyl)benzo[f]chromen-1-one;2-pyridin-2-yl-[1,3]benzodioxolo[6,5-f]chromen-1-one;8-pyridin-2-yl-[1,3]benzodioxolo[6,7-f]chromen-9-one;10-pyridin-2-yl-[1,3]benzodioxolo[7,6-f]chromen-11-one;2-pyridin-2-yl-9,10-dihydrochromeno[6,5-g][1,4]benzodioxin-1-one;11-pyridin-2-yl-2,3-dihydrochromeno[6,5-h][1,4]benzodioxin-12-one
CID 159244772
anthra[2,1-b][1]benzofuran
CID 59403890

Frequently Asked Questions

What is the IUPAC name of 8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one?
The IUPAC name of 8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one (CID 135196705) is 8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one.
What is the SMILES notation for 8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one?
The canonical SMILES for 8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one is O=c1c2ccccc2oc2ccc3cc4c(cc3c12)OC(c1cc2ccc3c(c2c2c(=O)c5ccccc5oc12)OCCO3)CO4.
What is the InChIKey of 8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one?
The InChIKey is LJEWDMFADUAKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O8/c39-35-21-5-1-3-7-25(21)44-27-11-9-19-16-29-30(17-23(19)33(27)35)45-31(18-43-29)24-15-20-10-12-28-38(42-14-13-41-28)32(20)34-36(40)22-6-2-4-8-26(22)46-37(24)34/h1-12,15-17,31H,13-14,18H2.
What are the key properties of 8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one?
8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one has a molecular weight of 606.59 g/mol, XLogP of 7.80, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(13-oxo-2,3-dihydro-[1,4]benzodioxino[7,6-a]xanthen-2-yl)-2,3-dihydro-[1,4]benzodioxino[8,7-a]xanthen-14-one is sourced from PubChem (CID 135196705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).