7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one

C34H26O13 — CID 102574982

IUPAC7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one
SMILESCOc1ccc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2c1-c1c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)ccc2ccc(=O)oc12
InChIInChI=1S/C34H26O13/c1-15-28(37)29(38)30(39)34(42-15)45-21-10-4-17-7-12-25(36)46-31(17)27(21)26-20(41-2)9-5-18-13-23(33(40)47-32(18)26)43-19-8-3-16-6-11-24(35)44-22(16)14-19/h3-15,28-30,34,37-39H,1-2H3/t15-,28+,29+,30-,34+/m1/s1
InChIKeyFWLKQNUTDHNJKM-SRMVNXEDSA-N
MW642.57 g/mol
LogP3.68
Rot. Bonds6

About 7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one

7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one (PubChem CID 102574982) has the molecular formula C34H26O13 and a molecular weight of 642.57 g/mol. Its IUPAC name is 7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one
PubChem CID102574982
Molecular FormulaC34H26O13
Molecular Weight642.57 g/mol
Exact Mass642.14
IUPAC Name7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one
SMILESCOc1ccc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2c1-c1c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)ccc2ccc(=O)oc12
InChIInChI=1S/C34H26O13/c1-15-28(37)29(38)30(39)34(42-15)45-21-10-4-17-7-12-25(36)46-31(17)27(21)26-20(41-2)9-5-18-13-23(33(40)47-32(18)26)43-19-8-3-16-6-11-24(35)44-22(16)14-19/h3-15,28-30,34,37-39H,1-2H3/t15-,28+,29+,30-,34+/m1/s1
InChIKeyFWLKQNUTDHNJKM-SRMVNXEDSA-N
XLogP3.68
TPSA188.24 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.57
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one with MolForge

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Related Compounds

6-methoxy-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 163030985
6-methoxy-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 163030987
(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid
CID 124708211
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163199437
methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 162806578
7-hydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one
CID 10925304
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566
1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
CID 162938382
7-hydroxy-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7064536
3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163077718
2-(4-hydroxy-2-methoxyphenoxy)-6-methyloxane-3,4,5-triol
CID 73236373

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one?
The IUPAC name of 7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one (CID 102574982) is 7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one.
What is the SMILES notation for 7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one?
The canonical SMILES for 7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one is COc1ccc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2c1-c1c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)ccc2ccc(=O)oc12.
What is the InChIKey of 7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one?
The InChIKey is FWLKQNUTDHNJKM-SRMVNXEDSA-N. The full InChI is InChI=1S/C34H26O13/c1-15-28(37)29(38)30(39)34(42-15)45-21-10-4-17-7-12-25(36)46-31(17)27(21)26-20(41-2)9-5-18-13-23(33(40)47-32(18)26)43-19-8-3-16-6-11-24(35)44-22(16)14-19/h3-15,28-30,34,37-39H,1-2H3/t15-,28+,29+,30-,34+/m1/s1.
What are the key properties of 7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one?
7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one has a molecular weight of 642.57 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one is sourced from PubChem (CID 102574982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).