bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

C30H34O18 — CID 69220629

About bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one (PubChem CID 69220629) has the molecular formula C30H34O18 and a molecular weight of 682.58 g/mol. Its IUPAC name is bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
• PubChem CID: 69220629
• Molecular Formula: C30H34O18
• Molecular Weight: 682.58 g/mol
• Exact Mass: 682.17
• IUPAC Name: bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
• SMILES: O=C(CC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
• InChI: InChI=1S/C15H24O14.C15H10O4/c16-2-4-8(20)10(22)12(24)14(26-4)28-6(18)1-7(19)29-15-13(25)11(23)9(21)5(3-17)27-15;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h4-5,8-17,20-25H,1-3H2;1-8,16-17H/t4-,5-,8-,9-,10+,11+,12-,13-,14?,15?;/m1./s1
• InChIKey: GLGJIWZJPUEAHG-LVAWXZLNSA-N
• XLogP: -3.07
• TPSA: 303.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.58
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one?

The IUPAC name of bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one (CID 69220629) is bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one.

What is the SMILES notation for bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one?

The canonical SMILES for bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one is O=C(CC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12.

What is the InChIKey of bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one?

The InChIKey is GLGJIWZJPUEAHG-LVAWXZLNSA-N. The full InChI is InChI=1S/C15H24O14.C15H10O4/c16-2-4-8(20)10(22)12(24)14(26-4)28-6(18)1-7(19)29-15-13(25)11(23)9(21)5(3-17)27-15;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h4-5,8-17,20-25H,1-3H2;1-8,16-17H/t4-,5-,8-,9-,10+,11+,12-,13-,14?,15?;/m1./s1.

What are the key properties of bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one?

bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 682.58 g/mol, XLogP of -3.07, 7 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 69220629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).