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

C33H22O10 — CID 139223218

IUPAC5-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
SMILESCOc1cccc2c(Cc3cc4c(oc3=O)-c3cc(Cc5cc(=O)oc6cc(O)ccc56)ccc3OC4O)cc(=O)oc12
InChIInChI=1S/C33H22O10/c1-39-26-4-2-3-22-18(14-29(36)42-31(22)26)11-19-12-24-30(43-32(19)37)23-10-16(5-8-25(23)41-33(24)38)9-17-13-28(35)40-27-15-20(34)6-7-21(17)27/h2-8,10,12-15,33-34,38H,9,11H2,1H3
InChIKeyYHDMXBOTSZTCRJ-UHFFFAOYSA-N
MW578.53 g/mol
LogP4.80
Rot. Bonds5

About 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

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 (PubChem CID 139223218) has the molecular formula C33H22O10 and a molecular weight of 578.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID139223218
Molecular FormulaC33H22O10
Molecular Weight578.53 g/mol
Exact Mass578.12
IUPAC Name5-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
SMILESCOc1cccc2c(Cc3cc4c(oc3=O)-c3cc(Cc5cc(=O)oc6cc(O)ccc56)ccc3OC4O)cc(=O)oc12
InChIInChI=1S/C33H22O10/c1-39-26-4-2-3-22-18(14-29(36)42-31(22)26)11-19-12-24-30(43-32(19)37)23-10-16(5-8-25(23)41-33(24)38)9-17-13-28(35)40-27-15-20(34)6-7-21(17)27/h2-8,10,12-15,33-34,38H,9,11H2,1H3
InChIKeyYHDMXBOTSZTCRJ-UHFFFAOYSA-N
XLogP4.80
TPSA149.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
[3,9-bis[(8-hydroxy-2-oxochromen-4-yl)methyl]-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate
CID 139223174
8-methoxy-4-propylchromen-2-one
CID 42602895
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
CID 8854927
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7981980
7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 154798950
4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
CID 125039043
2-(2,3-dimethoxyphenyl)-7-hydroxychromen-4-one
CID 127031650
7-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 174862975
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 4693748
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c(Cc3cc4c(oc3=O)-c3cc(Cc5cc(=O)oc6cc(O)ccc56)ccc3OC4O)cc(=O)oc12.
What is the InChIKey of 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?
The InChIKey is YHDMXBOTSZTCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22O10/c1-39-26-4-2-3-22-18(14-29(36)42-31(22)26)11-19-12-24-30(43-32(19)37)23-10-16(5-8-25(23)41-33(24)38)9-17-13-28(35)40-27-15-20(34)6-7-21(17)27/h2-8,10,12-15,33-34,38H,9,11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 578.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139223218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).