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

C26H26O15 — CID 123263479

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

2-(3,4-dihydroxyphenyl)-3-[3,5-dihydroxy-6-[(4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one (PubChem CID 123263479) has the molecular formula C26H26O15 and a molecular weight of 578.48 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3-[3,5-dihydroxy-6-[(4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3-[3,5-dihydroxy-6-[(4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one
• PubChem CID: 123263479
• Molecular Formula: C26H26O15
• Molecular Weight: 578.48 g/mol
• Exact Mass: 578.13
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3-[3,5-dihydroxy-6-[(4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one
• SMILES: O=c1c(OC2OC(COC3OC4C(O)C4(O)C3O)C(O)CC2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C26H26O15/c27-9-4-13(31)17-15(5-9)38-19(8-1-2-10(28)11(29)3-8)20(18(17)33)40-24-14(32)6-12(30)16(39-24)7-37-25-22(35)26(36)21(34)23(26)41-25/h1-5,12,14,16,21-25,27-32,34-36H,6-7H2
• InChIKey: CSYHBDSKLJVBDK-UHFFFAOYSA-N
• XLogP: -1.29
• TPSA: 249.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.48
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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)-3-[3,5-dihydroxy-6-[(4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3-[3,5-dihydroxy-6-[(4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one (CID 123263479) is 2-(3,4-dihydroxyphenyl)-3-[3,5-dihydroxy-6-[(4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one.

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

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3-[3,5-dihydroxy-6-[(4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one is O=c1c(OC2OC(COC3OC4C(O)C4(O)C3O)C(O)CC2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.

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

The InChIKey is CSYHBDSKLJVBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O15/c27-9-4-13(31)17-15(5-9)38-19(8-1-2-10(28)11(29)3-8)20(18(17)33)40-24-14(32)6-12(30)16(39-24)7-37-25-22(35)26(36)21(34)23(26)41-25/h1-5,12,14,16,21-25,27-32,34-36H,6-7H2.

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

2-(3,4-dihydroxyphenyl)-3-[3,5-dihydroxy-6-[(4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one has a molecular weight of 578.48 g/mol, XLogP of -1.29, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3-[3,5-dihydroxy-6-[(4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 123263479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).