5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one

C30H26O13 — CID 67999833

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one (PubChem CID 67999833) has the molecular formula C30H26O13 and a molecular weight of 594.53 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one
• PubChem CID: 67999833
• Molecular Formula: C30H26O13
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.14
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one
• SMILES: O=C(C=Cc1ccc(O)cc1)C(O)[C@H]1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H26O13/c31-15-6-1-13(2-7-15)3-10-18(34)22(36)28-25(39)24(38)26(40)30(42-28)43-29-23(37)21-19(35)11-17(33)12-20(21)41-27(29)14-4-8-16(32)9-5-14/h1-12,22,24-26,28,30-33,35-36,38-40H/t22?,24-,25-,26-,28+,30?/m0/s1
• InChIKey: LHCCZUZIJMDREH-VLEJYAHKSA-N
• XLogP: 1.11
• TPSA: 227.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one?

The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one (CID 67999833) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one is O=C(C=Cc1ccc(O)cc1)C(O)[C@H]1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one?

The InChIKey is LHCCZUZIJMDREH-VLEJYAHKSA-N. The full InChI is InChI=1S/C30H26O13/c31-15-6-1-13(2-7-15)3-10-18(34)22(36)28-25(39)24(38)26(40)30(42-28)43-29-23(37)21-19(35)11-17(33)12-20(21)41-27(29)14-4-8-16(32)9-5-14/h1-12,22,24-26,28,30-33,35-36,38-40H/t22?,24-,25-,26-,28+,30?/m0/s1.

What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one?

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 594.53 g/mol, XLogP of 1.11, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 67999833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).