(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

C30H26O12 — CID 11734547

About (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 11734547) has the molecular formula C30H26O12 and a molecular weight of 578.53 g/mol. Its IUPAC name is (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 11734547
• Molecular Formula: C30H26O12
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.14
• IUPAC Name: (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: Oc1cc(O)c2c(c1)O[C@@](c1ccc(O)c(O)c1)(c1c(O)cc(O)c3c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C3)[C@@H](O)C2
• InChI: InChI=1S/C30H26O12/c31-14-7-19(34)15-10-26(40)30(42-25(15)8-14,13-2-4-18(33)22(37)6-13)27-23(38)11-20(35)16-9-24(39)28(41-29(16)27)12-1-3-17(32)21(36)5-12/h1-8,11,24,26,28,31-40H,9-10H2/t24-,26-,28+,30+/m0/s1
• InChIKey: CKWPMKUNIPCKLG-QHBLOKIQSA-N
• XLogP: 2.61
• TPSA: 220.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 11734547) is (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is Oc1cc(O)c2c(c1)O[C@@](c1ccc(O)c(O)c1)(c1c(O)cc(O)c3c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C3)[C@@H](O)C2.

What is the InChIKey of (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is CKWPMKUNIPCKLG-QHBLOKIQSA-N. The full InChI is InChI=1S/C30H26O12/c31-14-7-19(34)15-10-26(40)30(42-25(15)8-14,13-2-4-18(33)22(37)6-13)27-23(38)11-20(35)16-9-24(39)28(41-29(16)27)12-1-3-17(32)21(36)5-12/h1-8,11,24,26,28,31-40H,9-10H2/t24-,26-,28+,30+/m0/s1.

What are the key properties of (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 578.53 g/mol, XLogP of 2.61, 3 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 11734547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).