(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

C30H18O14 — CID 163004198

IUPAC(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
SMILESO=C1c2c(O)cc(O)cc2O[C@@]2(c3ccc(O)c(O)c3)O[C@@]12c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C30H18O14/c31-12-7-17(36)21-20(8-12)43-30(11-2-4-14(33)16(35)6-11)29(44-30,28(21)41)23-19(38)9-18(37)22-24(39)25(40)26(42-27(22)23)10-1-3-13(32)15(34)5-10/h1-9,31-38,40H/t29-,30-/m0/s1
InChIKeyGDJLVXBHOZHHNY-KYJUHHDHSA-N
MW602.46 g/mol
LogP3.16
Rot. Bonds3

About (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

(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 (PubChem CID 163004198) has the molecular formula C30H18O14 and a molecular weight of 602.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163004198
Molecular FormulaC30H18O14
Molecular Weight602.46 g/mol
Exact Mass602.07
IUPAC Name(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
SMILESO=C1c2c(O)cc(O)cc2O[C@@]2(c3ccc(O)c(O)c3)O[C@@]12c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C30H18O14/c31-12-7-17(36)21-20(8-12)43-30(11-2-4-14(33)16(35)6-11)29(44-30,28(21)41)23-19(38)9-18(37)22-24(39)25(40)26(42-27(22)23)10-1-3-13(32)15(34)5-10/h1-9,31-38,40H/t29-,30-/m0/s1
InChIKeyGDJLVXBHOZHHNY-KYJUHHDHSA-N
XLogP3.16
TPSA251.11 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.46
LogP ≤ 53.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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 (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1c2c(O)cc(O)cc2O[C@@]2(c3ccc(O)c(O)c3)O[C@@]12c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12.
What is the InChIKey of (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?
The InChIKey is GDJLVXBHOZHHNY-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H18O14/c31-12-7-17(36)21-20(8-12)43-30(11-2-4-14(33)16(35)6-11)29(44-30,28(21)41)23-19(38)9-18(37)22-24(39)25(40)26(42-27(22)23)10-1-3-13(32)15(34)5-10/h1-9,31-38,40H/t29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 602.46 g/mol, XLogP of 3.16, 3 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163004198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).