(3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one

C30H22O12 — CID 162812309

About (3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one

(3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one (PubChem CID 162812309) has the molecular formula C30H22O12 and a molecular weight of 574.49 g/mol. Its IUPAC name is (3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

• Compound Name: (3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
• PubChem CID: 162812309
• Molecular Formula: C30H22O12
• Molecular Weight: 574.49 g/mol
• Exact Mass: 574.11
• IUPAC Name: (3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
• SMILES: O=C1Oc2c(O)c(O)c(O)c(O)c2[C@@H](c2ccc(O)cc2)[C@@H]1[C@H]1C(=O)Oc2cc(O)cc(O)c2[C@H]1c1ccc(O)cc1
• InChI: InChI=1S/C30H22O12/c31-13-5-1-11(2-6-13)18-20-16(34)9-15(33)10-17(20)41-29(39)21(18)22-19(12-3-7-14(32)8-4-12)23-24(35)25(36)26(37)27(38)28(23)42-30(22)40/h1-10,18-19,21-22,31-38H/t18-,19+,21+,22-/m1/s1
• InChIKey: QYSIAYFWYFMESL-XMGTWHOFSA-N
• XLogP: 3.37
• TPSA: 214.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.49
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one?

The IUPAC name of (3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one (CID 162812309) is (3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one.

What is the SMILES notation for (3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one?

The canonical SMILES for (3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one is O=C1Oc2c(O)c(O)c(O)c(O)c2[C@@H](c2ccc(O)cc2)[C@@H]1[C@H]1C(=O)Oc2cc(O)cc(O)c2[C@H]1c1ccc(O)cc1.

What is the InChIKey of (3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one?

The InChIKey is QYSIAYFWYFMESL-XMGTWHOFSA-N. The full InChI is InChI=1S/C30H22O12/c31-13-5-1-11(2-6-13)18-20-16(34)9-15(33)10-17(20)41-29(39)21(18)22-19(12-3-7-14(32)8-4-12)23-24(35)25(36)26(37)27(38)28(23)42-30(22)40/h1-10,18-19,21-22,31-38H/t18-,19+,21+,22-/m1/s1.

What are the key properties of (3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one?

(3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 574.49 g/mol, XLogP of 3.37, 3 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 162812309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).