3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

C31H42O12 — CID 24795293

About 3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one (PubChem CID 24795293) has the molecular formula C31H42O12 and a molecular weight of 606.67 g/mol. Its IUPAC name is 3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one.

Molecular Properties

• Compound Name: 3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• PubChem CID: 24795293
• Molecular Formula: C31H42O12
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.27
• IUPAC Name: 3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• SMILES: CCC(C)Oc1cc2oc3cc(OC(C)CC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3c(=O)c2cc1OC(C)CC
• InChI: InChI=1S/C31H42O12/c1-7-14(4)38-19-10-17-18(11-20(19)39-15(5)8-2)41-21-12-22(40-16(6)9-3)30(27(35)24(21)25(17)33)43-31-29(37)28(36)26(34)23(13-32)42-31/h10-12,14-16,23,26,28-29,31-32,34-37H,7-9,13H2,1-6H3/t14?,15?,16?,23-,26-,28+,29-,31+/m1/s1
• InChIKey: PHJUSNLSOWFJIA-KRWFIKJASA-N
• XLogP: 3.36
• TPSA: 177.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?

The IUPAC name of 3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one (CID 24795293) is 3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one.

What is the SMILES notation for 3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?

The canonical SMILES for 3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one is CCC(C)Oc1cc2oc3cc(OC(C)CC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3c(=O)c2cc1OC(C)CC.

What is the InChIKey of 3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?

The InChIKey is PHJUSNLSOWFJIA-KRWFIKJASA-N. The full InChI is InChI=1S/C31H42O12/c1-7-14(4)38-19-10-17-18(11-20(19)39-15(5)8-2)41-21-12-22(40-16(6)9-3)30(27(35)24(21)25(17)33)43-31-29(37)28(36)26(34)23(13-32)42-31/h10-12,14-16,23,26,28-29,31-32,34-37H,7-9,13H2,1-6H3/t14?,15?,16?,23-,26-,28+,29-,31+/m1/s1.

What are the key properties of 3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?

3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one has a molecular weight of 606.67 g/mol, XLogP of 3.36, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6,7-tri(butan-2-yloxy)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one is sourced from PubChem (CID 24795293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).