(2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol

C30H26O9 — CID 163184600

About (2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol

(2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol (PubChem CID 163184600) has the molecular formula C30H26O9 and a molecular weight of 530.53 g/mol. Its IUPAC name is (2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol.

Molecular Properties

• Compound Name: (2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
• PubChem CID: 163184600
• Molecular Formula: C30H26O9
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.16
• IUPAC Name: (2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
• SMILES: Oc1ccc([C@H]2Oc3cc(O)ccc3[C@@H](c3c(O)ccc4c3O[C@@H](c3ccc(O)c(O)c3)[C@@H](O)C4)[C@@H]2O)cc1
• InChI: InChI=1S/C30H26O9/c31-17-5-1-14(2-6-17)30-27(37)25(19-8-7-18(32)13-24(19)38-30)26-21(34)10-4-16-12-23(36)28(39-29(16)26)15-3-9-20(33)22(35)11-15/h1-11,13,23,25,27-28,30-37H,12H2/t23-,25-,27-,28-,30+/m0/s1
• InChIKey: QCVUJALBFNIHCJ-IKJZKLLOSA-N
• XLogP: 3.88
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol?

The IUPAC name of (2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol (CID 163184600) is (2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol.

What is the SMILES notation for (2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol?

The canonical SMILES for (2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol is Oc1ccc([C@H]2Oc3cc(O)ccc3[C@@H](c3c(O)ccc4c3O[C@@H](c3ccc(O)c(O)c3)[C@@H](O)C4)[C@@H]2O)cc1.

What is the InChIKey of (2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol?

The InChIKey is QCVUJALBFNIHCJ-IKJZKLLOSA-N. The full InChI is InChI=1S/C30H26O9/c31-17-5-1-14(2-6-17)30-27(37)25(19-8-7-18(32)13-24(19)38-30)26-21(34)10-4-16-12-23(36)28(39-29(16)26)15-3-9-20(33)22(35)11-15/h1-11,13,23,25,27-28,30-37H,12H2/t23-,25-,27-,28-,30+/m0/s1.

What are the key properties of (2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol?

(2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol has a molecular weight of 530.53 g/mol, XLogP of 3.88, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol is sourced from PubChem (CID 163184600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).