5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one

C27H32O16 — CID 14483222

About 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one

5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one (PubChem CID 14483222) has the molecular formula C27H32O16 and a molecular weight of 612.54 g/mol. Its IUPAC name is 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one.

Molecular Properties

• Compound Name: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one
• PubChem CID: 14483222
• Molecular Formula: C27H32O16
• Molecular Weight: 612.54 g/mol
• Exact Mass: 612.17
• IUPAC Name: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one
• SMILES: COc1cc(O)c2c(=O)c3c(O)c(OC)ccc3oc2c1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C27H32O16/c1-8-16(30)20(34)22(36)26(39-8)43-25-21(35)18(32)13(7-28)41-27(25)42-23-12(38-3)6-9(29)14-19(33)15-10(40-24(14)23)4-5-11(37-2)17(15)31/h4-6,8,13,16,18,20-22,25-32,34-36H,7H2,1-3H3
• InChIKey: SMNYSDUXASEJKO-UHFFFAOYSA-N
• XLogP: -1.59
• TPSA: 247.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.54
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one?

The IUPAC name of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one (CID 14483222) is 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one.

What is the SMILES notation for 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one?

The canonical SMILES for 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one is COc1cc(O)c2c(=O)c3c(O)c(OC)ccc3oc2c1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one?

The InChIKey is SMNYSDUXASEJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O16/c1-8-16(30)20(34)22(36)26(39-8)43-25-21(35)18(32)13(7-28)41-27(25)42-23-12(38-3)6-9(29)14-19(33)15-10(40-24(14)23)4-5-11(37-2)17(15)31/h4-6,8,13,16,18,20-22,25-32,34-36H,7H2,1-3H3.

What are the key properties of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one?

5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one has a molecular weight of 612.54 g/mol, XLogP of -1.59, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one is sourced from PubChem (CID 14483222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).