6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one

C22H12Cl4O8 — CID 87782020

IUPAC6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one
SMILESCOC1(OC)Oc2c(c(=O)oc3c(Cl)cc(Cl)cc23)C1c1c(O)c2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C22H12Cl4O8/c1-30-22(31-2)15(13-16(27)9-3-7(23)5-11(25)17(9)32-20(13)28)14-19(34-22)10-4-8(24)6-12(26)18(10)33-21(14)29/h3-6,15,27H,1-2H3
InChIKeyKGWKTGAKQRBYHC-UHFFFAOYSA-N
MW546.14 g/mol
LogP5.69
Rot. Bonds3

About 6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one

6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one (PubChem CID 87782020) has the molecular formula C22H12Cl4O8 and a molecular weight of 546.14 g/mol. Its IUPAC name is 6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one
PubChem CID87782020
Molecular FormulaC22H12Cl4O8
Molecular Weight546.14 g/mol
Exact Mass543.93
IUPAC Name6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one
SMILESCOC1(OC)Oc2c(c(=O)oc3c(Cl)cc(Cl)cc23)C1c1c(O)c2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C22H12Cl4O8/c1-30-22(31-2)15(13-16(27)9-3-7(23)5-11(25)17(9)32-20(13)28)14-19(34-22)10-4-8(24)6-12(26)18(10)33-21(14)29/h3-6,15,27H,1-2H3
InChIKeyKGWKTGAKQRBYHC-UHFFFAOYSA-N
XLogP5.69
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.14
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one?
The IUPAC name of 6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one (CID 87782020) is 6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one.
What is the SMILES notation for 6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one?
The canonical SMILES for 6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one is COC1(OC)Oc2c(c(=O)oc3c(Cl)cc(Cl)cc23)C1c1c(O)c2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of 6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one?
The InChIKey is KGWKTGAKQRBYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl4O8/c1-30-22(31-2)15(13-16(27)9-3-7(23)5-11(25)17(9)32-20(13)28)14-19(34-22)10-4-8(24)6-12(26)18(10)33-21(14)29/h3-6,15,27H,1-2H3.
What are the key properties of 6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one?
6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one has a molecular weight of 546.14 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2,2-dimethoxy-3H-furo[3,2-c]chromen-4-one is sourced from PubChem (CID 87782020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).