2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C28H38O14 — CID 85245491

About 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 85245491) has the molecular formula C28H38O14 and a molecular weight of 598.60 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 85245491
• Molecular Formula: C28H38O14
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.23
• IUPAC Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: COc1cccc2c(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c3c(c(O)c12)C(C)OC(C)C3
• InChI: InChI=1S/C28H38O14/c1-10-7-13-17(11(2)39-10)21(32)18-12(5-4-6-14(18)37-3)26(13)42-28-25(36)23(34)20(31)16(41-28)9-38-27-24(35)22(33)19(30)15(8-29)40-27/h4-6,10-11,15-16,19-20,22-25,27-36H,7-9H2,1-3H3
• InChIKey: DQADLVALMLHXPO-UHFFFAOYSA-N
• XLogP: -1.42
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 85245491) is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is COc1cccc2c(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c3c(c(O)c12)C(C)OC(C)C3.

What is the InChIKey of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is DQADLVALMLHXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O14/c1-10-7-13-17(11(2)39-10)21(32)18-12(5-4-6-14(18)37-3)26(13)42-28-25(36)23(34)20(31)16(41-28)9-38-27-24(35)22(33)19(30)15(8-29)40-27/h4-6,10-11,15-16,19-20,22-25,27-36H,7-9H2,1-3H3.

What are the key properties of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 598.60 g/mol, XLogP of -1.42, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 85245491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).