[3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate

C34H22O11 — CID 139223174

IUPAC[3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate
SMILESCC(=O)OC1Oc2ccc(Cc3cc(=O)oc4c(O)cccc34)cc2-c2oc(=O)c(Cc3cc(=O)oc4c(O)cccc34)cc21
InChIInChI=1S/C34H22O11/c1-16(35)41-34-24-13-20(12-19-15-29(39)44-32-22(19)5-3-7-26(32)37)33(40)45-30(24)23-11-17(8-9-27(23)42-34)10-18-14-28(38)43-31-21(18)4-2-6-25(31)36/h2-9,11,13-15,34,36-37H,10,12H2,1H3
InChIKeyHIIGVXGXWOTSHI-UHFFFAOYSA-N
MW606.54 g/mol
LogP5.07
Rot. Bonds5

About [3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate

[3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate (PubChem CID 139223174) has the molecular formula C34H22O11 and a molecular weight of 606.54 g/mol. Its IUPAC name is [3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate.

Molecular Properties

Compound Name[3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate
PubChem CID139223174
Molecular FormulaC34H22O11
Molecular Weight606.54 g/mol
Exact Mass606.12
IUPAC Name[3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate
SMILESCC(=O)OC1Oc2ccc(Cc3cc(=O)oc4c(O)cccc34)cc2-c2oc(=O)c(Cc3cc(=O)oc4c(O)cccc34)cc21
InChIInChI=1S/C34H22O11/c1-16(35)41-34-24-13-20(12-19-15-29(39)44-32-22(19)5-3-7-26(32)37)33(40)45-30(24)23-11-17(8-9-27(23)42-34)10-18-14-28(38)43-31-21(18)4-2-6-25(31)36/h2-9,11,13-15,34,36-37H,10,12H2,1H3
InChIKeyHIIGVXGXWOTSHI-UHFFFAOYSA-N
XLogP5.07
TPSA166.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-3-[(8-methoxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one
CID 139223218
5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one
CID 139223194
[5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate
CID 23314247
[(6S)-9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl] acetate
CID 163028342
4,8-dihydroxychromen-2-one
CID 54719604
[4-[(3-acetyloxy-1-oxo-3H-2-benzofuran-4-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate
CID 23314253
4-hydroxy-8-methylchromen-2-one
CID 54676122
[6-(3-acetyloxy-1-oxo-3H-2-benzofuran-5-carbonyl)-3-oxo-1H-2-benzofuran-1-yl] acetate
CID 23314202
3-(7-methyl-2-oxochromen-4-yl)-5-prop-2-enoxy-5H-pyrano[3,2-c]chromen-2-one
CID 25108248
[7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
CID 122381055
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
[7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
CID 122381057

Frequently Asked Questions

What is the IUPAC name of [3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate?
The IUPAC name of [3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate (CID 139223174) is [3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate.
What is the SMILES notation for [3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate?
The canonical SMILES for [3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate is CC(=O)OC1Oc2ccc(Cc3cc(=O)oc4c(O)cccc34)cc2-c2oc(=O)c(Cc3cc(=O)oc4c(O)cccc34)cc21.
What is the InChIKey of [3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate?
The InChIKey is HIIGVXGXWOTSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O11/c1-16(35)41-34-24-13-20(12-19-15-29(39)44-32-22(19)5-3-7-26(32)37)33(40)45-30(24)23-11-17(8-9-27(23)42-34)10-18-14-28(38)43-31-21(18)4-2-6-25(31)36/h2-9,11,13-15,34,36-37H,10,12H2,1H3.
What are the key properties of [3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate?
[3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate has a molecular weight of 606.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate is sourced from PubChem (CID 139223174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).