ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one

C31H36O10 — CID 145053520

About ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one

ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one (PubChem CID 145053520) has the molecular formula C31H36O10 and a molecular weight of 568.62 g/mol. Its IUPAC name is ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
• PubChem CID: 145053520
• Molecular Formula: C31H36O10
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.23
• IUPAC Name: ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
• SMILES: CC.COc1cc(C2Oc3ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3OC2CO)ccc1OC(C)(C)C
• InChI: InChI=1S/C29H30O10.C2H6/c1-29(2,3)39-19-8-6-14(9-20(19)35-4)27-23(13-30)36-21-10-15(5-7-18(21)37-27)28-26(34)25(33)24-17(32)11-16(31)12-22(24)38-28;1-2/h5-12,23,26-28,30-32,34H,13H2,1-4H3;1-2H3
• InChIKey: WOBHYPRJICKXOY-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 144.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one?

The IUPAC name of ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one (CID 145053520) is ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one?

The canonical SMILES for ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one is CC.COc1cc(C2Oc3ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3OC2CO)ccc1OC(C)(C)C.

What is the InChIKey of ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one?

The InChIKey is WOBHYPRJICKXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O10.C2H6/c1-29(2,3)39-19-8-6-14(9-20(19)35-4)27-23(13-30)36-21-10-15(5-7-18(21)37-27)28-26(34)25(33)24-17(32)11-16(31)12-22(24)38-28;1-2/h5-12,23,26-28,30-32,34H,13H2,1-4H3;1-2H3.

What are the key properties of ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one?

ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one has a molecular weight of 568.62 g/mol, XLogP of 4.86, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 145053520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).