2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

C26H26O16 — CID 130268313

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 130268313) has the molecular formula C26H26O16 and a molecular weight of 594.48 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• PubChem CID: 130268313
• Molecular Formula: C26H26O16
• Molecular Weight: 594.48 g/mol
• Exact Mass: 594.12
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES: O=c1c(O[C@@H]2OC(CO[C@@H]3OC4[C@H](O)C4(O)C3O)[C@@H](O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C26H26O16/c27-8-4-11(30)14-12(5-8)39-19(7-1-2-9(28)10(29)3-7)20(16(14)32)41-24-18(34)17(33)15(31)13(40-24)6-38-25-22(36)26(37)21(35)23(26)42-25/h1-5,13,15,17-18,21-25,27-31,33-37H,6H2/t13?,15-,17?,18?,21+,22?,23?,24+,25-,26?/m1/s1
• InChIKey: FOBDTYWDYRYWTQ-IRNNMFDCSA-N
• XLogP: -2.32
• TPSA: 269.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.48
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (CID 130268313) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is O=c1c(O[C@@H]2OC(CO[C@@H]3OC4[C@H](O)C4(O)C3O)[C@@H](O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The InChIKey is FOBDTYWDYRYWTQ-IRNNMFDCSA-N. The full InChI is InChI=1S/C26H26O16/c27-8-4-11(30)14-12(5-8)39-19(7-1-2-9(28)10(29)3-7)20(16(14)32)41-24-18(34)17(33)15(31)13(40-24)6-38-25-22(36)26(37)21(35)23(26)42-25/h1-5,13,15,17-18,21-25,27-31,33-37H,6H2/t13?,15-,17?,18?,21+,22?,23?,24+,25-,26?/m1/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 594.48 g/mol, XLogP of -2.32, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(3R,6S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 130268313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).