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

C30H22O10 — CID 162994869

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

(3R,4S)-3-[(3S,4S)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one (PubChem CID 162994869) has the molecular formula C30H22O10 and a molecular weight of 542.50 g/mol. Its IUPAC name is (3R,4S)-3-[(3S,4S)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-[(3S,4S)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
• PubChem CID: 162994869
• Molecular Formula: C30H22O10
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.12
• IUPAC Name: (3R,4S)-3-[(3S,4S)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
• SMILES: O=C1Oc2cc(O)cc(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/C30H22O10/c31-15-5-1-13(2-6-15)23-25-19(35)9-17(33)11-21(25)39-29(37)27(23)28-24(14-3-7-16(32)8-4-14)26-20(36)10-18(34)12-22(26)40-30(28)38/h1-12,23-24,27-28,31-36H/t23-,24-,27-,28+/m0/s1
• InChIKey: WCAMADNGWUBZMH-NQPYUKKHSA-N
• XLogP: 3.95
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-3-[(3S,4S)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one (CID 162994869) is (3R,4S)-3-[(3S,4S)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one.

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

The canonical SMILES for (3R,4S)-3-[(3S,4S)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one is O=C1Oc2cc(O)cc(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,4S)-3-[(3S,4S)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one?

The InChIKey is WCAMADNGWUBZMH-NQPYUKKHSA-N. The full InChI is InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)23-25-19(35)9-17(33)11-21(25)39-29(37)27(23)28-24(14-3-7-16(32)8-4-14)26-20(36)10-18(34)12-22(26)40-30(28)38/h1-12,23-24,27-28,31-36H/t23-,24-,27-,28+/m0/s1.

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

(3R,4S)-3-[(3S,4S)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 542.50 g/mol, XLogP of 3.95, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[(3S,4S)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 162994869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).