10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one

C28H34O15 — CID 85319942

About 10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one

10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one (PubChem CID 85319942) has the molecular formula C28H34O15 and a molecular weight of 610.57 g/mol. Its IUPAC name is 10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one.

Molecular Properties

• Compound Name: 10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one
• PubChem CID: 85319942
• Molecular Formula: C28H34O15
• Molecular Weight: 610.57 g/mol
• Exact Mass: 610.19
• IUPAC Name: 10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one
• SMILES: COc1cc(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)c2c(O)c3c(=O)oc(C)cc3c(OC)c2c1
• InChI: InChI=1S/C28H34O15/c1-9-5-12-17(26(36)40-9)20(31)16-13(25(12)38-4)6-11(37-3)7-14(16)42-28-24(35)22(33)19(30)15(43-28)8-39-27-23(34)21(32)18(29)10(2)41-27/h5-7,10,15,18-19,21-24,27-35H,8H2,1-4H3
• InChIKey: DSDDYBWZNRLBMQ-UHFFFAOYSA-N
• XLogP: -0.99
• TPSA: 227.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.57
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	7
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 10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one?

The IUPAC name of 10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one (CID 85319942) is 10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one.

What is the SMILES notation for 10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one?

The canonical SMILES for 10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one is COc1cc(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)c2c(O)c3c(=O)oc(C)cc3c(OC)c2c1.

What is the InChIKey of 10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one?

The InChIKey is DSDDYBWZNRLBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O15/c1-9-5-12-17(26(36)40-9)20(31)16-13(25(12)38-4)6-11(37-3)7-14(16)42-28-24(35)22(33)19(30)15(43-28)8-39-27-23(34)21(32)18(29)10(2)41-27/h5-7,10,15,18-19,21-24,27-35H,8H2,1-4H3.

What are the key properties of 10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one?

10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one has a molecular weight of 610.57 g/mol, XLogP of -0.99, 7 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one is sourced from PubChem (CID 85319942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).