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

C27H32O16 — CID 162872654

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

5-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one (PubChem CID 162872654) has the molecular formula C27H32O16 and a molecular weight of 612.54 g/mol. Its IUPAC name is 5-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-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-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one
• PubChem CID: 162872654
• Molecular Formula: C27H32O16
• Molecular Weight: 612.54 g/mol
• Exact Mass: 612.17
• IUPAC Name: 5-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-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)ccc3oc2c1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O
• 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/t8-,13-,16-,18-,20-,21-,22-,25-,26-,27-/m0/s1
• InChIKey: SMNYSDUXASEJKO-UPLACRBFSA-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-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-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-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,8-dihydroxy-2,6-dimethoxyxanthen-9-one (CID 162872654) is 5-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-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-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-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-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-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)ccc3oc2c1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O.

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

The InChIKey is SMNYSDUXASEJKO-UPLACRBFSA-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/t8-,13-,16-,18-,20-,21-,22-,25-,26-,27-/m0/s1.

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

5-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-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-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-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 162872654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).