6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C27H30O12 — CID 162859476

About 6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 162859476) has the molecular formula C27H30O12 and a molecular weight of 546.53 g/mol. Its IUPAC name is 6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 162859476
• Molecular Formula: C27H30O12
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.17
• IUPAC Name: 6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: CC1OC(c2c(OC3OC(CO)C(O)C(O)C3O)cc3oc(-c4ccccc4)cc(=O)c3c2O)CC(O)C1O
• InChI: InChI=1S/C27H30O12/c1-11-22(31)14(30)8-16(36-11)21-18(38-27-26(35)25(34)23(32)19(10-28)39-27)9-17-20(24(21)33)13(29)7-15(37-17)12-5-3-2-4-6-12/h2-7,9,11,14,16,19,22-23,25-28,30-35H,8,10H2,1H3
• InChIKey: FJZATYZUAFADQB-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 199.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 162859476) is 6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is CC1OC(c2c(OC3OC(CO)C(O)C(O)C3O)cc3oc(-c4ccccc4)cc(=O)c3c2O)CC(O)C1O.

What is the InChIKey of 6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The InChIKey is FJZATYZUAFADQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O12/c1-11-22(31)14(30)8-16(36-11)21-18(38-27-26(35)25(34)23(32)19(10-28)39-27)9-17-20(24(21)33)13(29)7-15(37-17)12-5-3-2-4-6-12/h2-7,9,11,14,16,19,22-23,25-28,30-35H,8,10H2,1H3.

What are the key properties of 6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 546.53 g/mol, XLogP of -0.08, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162859476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).