2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one

C23H24O10 — CID 59848183

About 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one

2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one (PubChem CID 59848183) has the molecular formula C23H24O10 and a molecular weight of 460.44 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one.

Molecular Properties

• Compound Name: 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one
• PubChem CID: 59848183
• Molecular Formula: C23H24O10
• Molecular Weight: 460.44 g/mol
• Exact Mass: 460.14
• IUPAC Name: 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one
• SMILES: CC1C(CO)OC(OC2=C(c3ccc(O)c(O)c3)Cc3cc(O)cc(O)c3C2=O)C(O)C1O
• InChI: InChI=1S/C23H24O10/c1-9-17(8-24)32-23(21(31)19(9)29)33-22-13(10-2-3-14(26)15(27)6-10)5-11-4-12(25)7-16(28)18(11)20(22)30/h2-4,6-7,9,17,19,21,23-29,31H,5,8H2,1H3
• InChIKey: FZCRYMXHPCVOGW-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.44
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one?

The IUPAC name of 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one (CID 59848183) is 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one.

What is the SMILES notation for 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one?

The canonical SMILES for 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one is CC1C(CO)OC(OC2=C(c3ccc(O)c(O)c3)Cc3cc(O)cc(O)c3C2=O)C(O)C1O.

What is the InChIKey of 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one?

The InChIKey is FZCRYMXHPCVOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O10/c1-9-17(8-24)32-23(21(31)19(9)29)33-22-13(10-2-3-14(26)15(27)6-10)5-11-4-12(25)7-16(28)18(11)20(22)30/h2-4,6-7,9,17,19,21,23-29,31H,5,8H2,1H3.

What are the key properties of 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one?

2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one has a molecular weight of 460.44 g/mol, XLogP of 0.75, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one is sourced from PubChem (CID 59848183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).