3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one

C24H26O12 — CID 85110348

About 3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one

3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one (PubChem CID 85110348) has the molecular formula C24H26O12 and a molecular weight of 506.46 g/mol. Its IUPAC name is 3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one.

Molecular Properties

• Compound Name: 3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one
• PubChem CID: 85110348
• Molecular Formula: C24H26O12
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.14
• IUPAC Name: 3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one
• SMILES: CC(=O)c1c(CC2Cc3cc(O)cc(O)c3C(=O)O2)cc(O)cc1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C24H26O12/c1-9(26)18-10(4-14-5-11-3-12(27)6-15(29)19(11)23(33)34-14)2-13(28)7-16(18)35-24-22(32)21(31)20(30)17(8-25)36-24/h2-3,6-7,14,17,20-22,24-25,27-32H,4-5,8H2,1H3
• InChIKey: LMZXJMGFKWTFDY-UHFFFAOYSA-N
• XLogP: -0.49
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one?

The IUPAC name of 3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one (CID 85110348) is 3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one.

What is the SMILES notation for 3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one?

The canonical SMILES for 3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one is CC(=O)c1c(CC2Cc3cc(O)cc(O)c3C(=O)O2)cc(O)cc1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one?

The InChIKey is LMZXJMGFKWTFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O12/c1-9(26)18-10(4-14-5-11-3-12(27)6-15(29)19(11)23(33)34-14)2-13(28)7-16(18)35-24-22(32)21(31)20(30)17(8-25)36-24/h2-3,6-7,14,17,20-22,24-25,27-32H,4-5,8H2,1H3.

What are the key properties of 3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one?

3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one has a molecular weight of 506.46 g/mol, XLogP of -0.49, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 85110348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).