3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one

C44H26O16 — CID 54738681

IUPAC3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2c(O)c1C(c1cccc(C(c2c(O)c3ccc(O)cc3oc2=O)c2c(O)c3ccc(O)cc3oc2=O)c1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C44H26O16/c45-19-4-8-23-27(13-19)57-41(53)33(37(23)49)31(34-38(50)24-9-5-20(46)14-28(24)58-42(34)54)17-2-1-3-18(12-17)32(35-39(51)25-10-6-21(47)15-29(25)59-43(35)55)36-40(52)26-11-7-22(48)16-30(26)60-44(36)56/h1-16,31-32,45-52H
InChIKeyMQZVROWYVOEIHB-UHFFFAOYSA-N
MW810.68 g/mol
LogP6.12
Rot. Bonds6

About 3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one

3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one (PubChem CID 54738681) has the molecular formula C44H26O16 and a molecular weight of 810.68 g/mol. Its IUPAC name is 3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one.

Molecular Properties

Compound Name3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one
PubChem CID54738681
Molecular FormulaC44H26O16
Molecular Weight810.68 g/mol
Exact Mass810.12
IUPAC Name3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2c(O)c1C(c1cccc(C(c2c(O)c3ccc(O)cc3oc2=O)c2c(O)c3ccc(O)cc3oc2=O)c1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C44H26O16/c45-19-4-8-23-27(13-19)57-41(53)33(37(23)49)31(34-38(50)24-9-5-20(46)14-28(24)58-42(34)54)17-2-1-3-18(12-17)32(35-39(51)25-10-6-21(47)15-29(25)59-43(35)55)36-40(52)26-11-7-22(48)16-30(26)60-44(36)56/h1-16,31-32,45-52H
InChIKeyMQZVROWYVOEIHB-UHFFFAOYSA-N
XLogP6.12
TPSA282.68 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500810.68
LogP ≤ 56.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
3-amino-4,7-dihydroxychromen-2-one
CID 54691343
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
CID 139833895
4,7-dihydroxy-2-oxochromene-3-carbaldehyde
CID 137208579
3-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746836
4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one
CID 54704455
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one
CID 54702817
6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one
CID 59746743
4,7-dihydroxy-2-oxochromene-3-carboxamide
CID 54698717
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(3-hydroxyphenyl)methyl]-6-methylpyran-2-one
CID 54677203
3-benzyl-4,7-dihydroxychromen-2-one
CID 54682330

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one?
The IUPAC name of 3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one (CID 54738681) is 3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one.
What is the SMILES notation for 3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one?
The canonical SMILES for 3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one is O=c1oc2cc(O)ccc2c(O)c1C(c1cccc(C(c2c(O)c3ccc(O)cc3oc2=O)c2c(O)c3ccc(O)cc3oc2=O)c1)c1c(O)c2ccc(O)cc2oc1=O.
What is the InChIKey of 3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one?
The InChIKey is MQZVROWYVOEIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O16/c45-19-4-8-23-27(13-19)57-41(53)33(37(23)49)31(34-38(50)24-9-5-20(46)14-28(24)58-42(34)54)17-2-1-3-18(12-17)32(35-39(51)25-10-6-21(47)15-29(25)59-43(35)55)36-40(52)26-11-7-22(48)16-30(26)60-44(36)56/h1-16,31-32,45-52H.
What are the key properties of 3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one?
3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one has a molecular weight of 810.68 g/mol, XLogP of 6.12, 6 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one is sourced from PubChem (CID 54738681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).