7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

C36H46O16 — CID 11968297

About 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 11968297) has the molecular formula C36H46O16 and a molecular weight of 734.75 g/mol. Its IUPAC name is 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

• Compound Name: 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
• PubChem CID: 11968297
• Molecular Formula: C36H46O16
• Molecular Weight: 734.75 g/mol
• Exact Mass: 734.28
• IUPAC Name: 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
• SMILES: COc1cc(CC=C(C)C)c(O)c2c(=O)c3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)cc(O)c3oc12
• InChI: InChI=1S/C36H46O16/c1-14(2)6-8-16-10-20(47-5)33-24(25(16)40)27(42)23-17(9-7-15(3)4)19(11-18(39)32(23)51-33)48-35-31(46)29(44)34(22(13-38)50-35)52-36-30(45)28(43)26(41)21(12-37)49-36/h6-7,10-11,21-22,26,28-31,34-41,43-46H,8-9,12-13H2,1-5H3/t21-,22-,26-,28+,29-,30-,31-,34-,35-,36+/m1/s1
• InChIKey: YLEGIEQVRCJSJM-KTWKAPDWSA-N
• XLogP: 0.39
• TPSA: 258.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.75
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?

The IUPAC name of 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (CID 11968297) is 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.

What is the SMILES notation for 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?

The canonical SMILES for 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is COc1cc(CC=C(C)C)c(O)c2c(=O)c3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)cc(O)c3oc12.

What is the InChIKey of 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?

The InChIKey is YLEGIEQVRCJSJM-KTWKAPDWSA-N. The full InChI is InChI=1S/C36H46O16/c1-14(2)6-8-16-10-20(47-5)33-24(25(16)40)27(42)23-17(9-7-15(3)4)19(11-18(39)32(23)51-33)48-35-31(46)29(44)34(22(13-38)50-35)52-36-30(45)28(43)26(41)21(12-37)49-36/h6-7,10-11,21-22,26,28-31,34-41,43-46H,8-9,12-13H2,1-5H3/t21-,22-,26-,28+,29-,30-,31-,34-,35-,36+/m1/s1.

What are the key properties of 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?

7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 734.75 g/mol, XLogP of 0.39, 11 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 11968297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).