5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

C27H30O17 — CID 91395647

About 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 91395647) has the molecular formula C27H30O17 and a molecular weight of 626.52 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• PubChem CID: 91395647
• Molecular Formula: C27H30O17
• Molecular Weight: 626.52 g/mol
• Exact Mass: 626.15
• IUPAC Name: 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES: CC1O[C@@H](OCC2O[C@H](Oc3c(-c4cc(O)c(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)C(O)[C@H]2O)[C@@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7?,14?,16-,18-,20?,21?,22-,23+,26+,27+/m0/s1
• InChIKey: QCIILLDRJZPUDI-AEBRLJRXSA-N
• XLogP: -1.98
• TPSA: 289.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The IUPAC name of 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (CID 91395647) is 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is CC1O[C@@H](OCC2O[C@H](Oc3c(-c4cc(O)c(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)C(O)[C@H]2O)[C@@H](O)C(O)[C@H]1O.

What is the InChIKey of 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The InChIKey is QCIILLDRJZPUDI-AEBRLJRXSA-N. The full InChI is InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7?,14?,16-,18-,20?,21?,22-,23+,26+,27+/m0/s1.

What are the key properties of 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 626.52 g/mol, XLogP of -1.98, 6 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2R,3R,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 91395647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).