2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

C27H30O15 — CID 74977973

About 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 74977973) has the molecular formula C27H30O15 and a molecular weight of 594.52 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• PubChem CID: 74977973
• Molecular Formula: C27H30O15
• Molecular Weight: 594.52 g/mol
• Exact Mass: 594.16
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES: CC1OC(OCC2OC(Oc3ccc4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C27H30O15/c1-9-17(30)20(33)23(36)26(39-9)38-8-16-19(32)21(34)24(37)27(42-16)40-11-3-4-12-15(7-11)41-25(22(35)18(12)31)10-2-5-13(28)14(29)6-10/h2-7,9,16-17,19-21,23-24,26-30,32-37H,8H2,1H3
• InChIKey: ROKINGZIRKUMQG-UHFFFAOYSA-N
• XLogP: -1.39
• TPSA: 249.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.52
LogP ≤ 5	-1.39
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-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one (CID 74977973) is 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one.

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

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one is CC1OC(OCC2OC(Oc3ccc4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O.

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

The InChIKey is ROKINGZIRKUMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O15/c1-9-17(30)20(33)23(36)26(39-9)38-8-16-19(32)21(34)24(37)27(42-16)40-11-3-4-12-15(7-11)41-25(22(35)18(12)31)10-2-5-13(28)14(29)6-10/h2-7,9,16-17,19-21,23-24,26-30,32-37H,8H2,1H3.

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

2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 594.52 g/mol, XLogP of -1.39, 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-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 74977973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).