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

C27H32O14 — CID 162834197

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

2-(3,4-dihydroxyphenyl)-7-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,3-dihydrochromen-4-one (PubChem CID 162834197) has the molecular formula C27H32O14 and a molecular weight of 580.54 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-7-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-7-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,3-dihydrochromen-4-one
• PubChem CID: 162834197
• Molecular Formula: C27H32O14
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.18
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-7-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,3-dihydrochromen-4-one
• SMILES: CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)CC(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C27H32O14/c1-10-23(33)25(35)26(36)27(38-10)37-9-20-24(34)17(32)8-21(41-20)39-12-5-15(30)22-16(31)7-18(40-19(22)6-12)11-2-3-13(28)14(29)4-11/h2-6,10,17-18,20-21,23-30,32-36H,7-9H2,1H3
• InChIKey: OZNJTBQBUXKVNL-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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)-7-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,3-dihydrochromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-7-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,3-dihydrochromen-4-one (CID 162834197) is 2-(3,4-dihydroxyphenyl)-7-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,3-dihydrochromen-4-one.

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

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-7-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,3-dihydrochromen-4-one is CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)CC(O)C2O)C(O)C(O)C1O.

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

The InChIKey is OZNJTBQBUXKVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O14/c1-10-23(33)25(35)26(36)27(38-10)37-9-20-24(34)17(32)8-21(41-20)39-12-5-15(30)22-16(31)7-18(40-19(22)6-12)11-2-3-13(28)14(29)4-11/h2-6,10,17-18,20-21,23-30,32-36H,7-9H2,1H3.

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

2-(3,4-dihydroxyphenyl)-7-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,3-dihydrochromen-4-one has a molecular weight of 580.54 g/mol, XLogP of -0.43, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-7-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162834197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).