1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one

C26H30O15 — CID 163049956

About 1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one

1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one (PubChem CID 163049956) has the molecular formula C26H30O15 and a molecular weight of 582.51 g/mol. Its IUPAC name is 1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one.

Molecular Properties

• Compound Name: 1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one
• PubChem CID: 163049956
• Molecular Formula: C26H30O15
• Molecular Weight: 582.51 g/mol
• Exact Mass: 582.16
• IUPAC Name: 1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one
• SMILES: COc1cc(O)c2c(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3oc2c1
• InChI: InChI=1S/C26H30O15/c1-8-18(29)21(32)23(34)25(38-8)37-7-15-19(30)22(33)24(35)26(41-15)39-10-4-12(28)17-14(6-10)40-13-5-9(36-2)3-11(27)16(13)20(17)31/h3-6,8,15,18-19,21-30,32-35H,7H2,1-2H3
• InChIKey: JRSBUVYCQSMFQB-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 238.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one?

The IUPAC name of 1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one (CID 163049956) is 1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one.

What is the SMILES notation for 1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one?

The canonical SMILES for 1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one is COc1cc(O)c2c(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3oc2c1.

What is the InChIKey of 1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one?

The InChIKey is JRSBUVYCQSMFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O15/c1-8-18(29)21(32)23(34)25(38-8)37-7-15-19(30)22(33)24(35)26(41-15)39-10-4-12(28)17-14(6-10)40-13-5-9(36-2)3-11(27)16(13)20(17)31/h3-6,8,15,18-19,21-30,32-35H,7H2,1-2H3.

What are the key properties of 1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one?

1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one has a molecular weight of 582.51 g/mol, XLogP of -1.60, 6 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one is sourced from PubChem (CID 163049956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).