1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one

C30H18O13 — CID 101175619

IUPAC1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one
SMILESO=C1c2c(O)cc(O)cc2OC2(c3ccc(O)c(O)c3)OC12c1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O
InChIInChI=1S/C30H18O13/c31-13-7-19(36)23-21(9-13)41-27(26(39)25(23)38)11-1-3-15(17(34)5-11)29-28(40)24-20(37)8-14(32)10-22(24)42-30(29,43-29)12-2-4-16(33)18(35)6-12/h1-10,31-37,39H
InChIKeyXNJIIKGOQZEPDP-UHFFFAOYSA-N
MW586.46 g/mol
LogP3.46
Rot. Bonds3

About 1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one

1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one (PubChem CID 101175619) has the molecular formula C30H18O13 and a molecular weight of 586.46 g/mol. Its IUPAC name is 1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one.

Molecular Properties

Compound Name1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one
PubChem CID101175619
Molecular FormulaC30H18O13
Molecular Weight586.46 g/mol
Exact Mass586.07
IUPAC Name1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one
SMILESO=C1c2c(O)cc(O)cc2OC2(c3ccc(O)c(O)c3)OC12c1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O
InChIInChI=1S/C30H18O13/c31-13-7-19(36)23-21(9-13)41-27(26(39)25(23)38)11-1-3-15(17(34)5-11)29-28(40)24-20(37)8-14(32)10-22(24)42-30(29,43-29)12-2-4-16(33)18(35)6-12/h1-10,31-37,39H
InChIKeyXNJIIKGOQZEPDP-UHFFFAOYSA-N
XLogP3.46
TPSA230.88 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.46
LogP ≤ 53.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1aS,7aS)-1a-(3,4-dihydroxyphenyl)-7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-4,6-dihydroxyoxireno[2,3-b]chromen-7-one
CID 163004198
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)
CID 139048285
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate
CID 159607400
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one
CID 91006618
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811

Frequently Asked Questions

What is the IUPAC name of 1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one?
The IUPAC name of 1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one (CID 101175619) is 1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one.
What is the SMILES notation for 1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one?
The canonical SMILES for 1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one is O=C1c2c(O)cc(O)cc2OC2(c3ccc(O)c(O)c3)OC12c1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O.
What is the InChIKey of 1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one?
The InChIKey is XNJIIKGOQZEPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O13/c31-13-7-19(36)23-21(9-13)41-27(26(39)25(23)38)11-1-3-15(17(34)5-11)29-28(40)24-20(37)8-14(32)10-22(24)42-30(29,43-29)12-2-4-16(33)18(35)6-12/h1-10,31-37,39H.
What are the key properties of 1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one?
1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one has a molecular weight of 586.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one is sourced from PubChem (CID 101175619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).