2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

C27H30O15 — CID 137333728

About 2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (PubChem CID 137333728) has the molecular formula C27H30O15 and a molecular weight of 594.52 g/mol. Its IUPAC name is 2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

Molecular Properties

• Compound Name: 2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• PubChem CID: 137333728
• Molecular Formula: C27H30O15
• Molecular Weight: 594.52 g/mol
• Exact Mass: 594.16
• IUPAC Name: 2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)cc(C2OC(O)C(O)C2CO)c1O
• InChI: InChI=1S/C27H30O15/c1-39-15-3-8(2-9(19(15)33)24-10(6-28)20(34)27(38)42-24)14-5-13(32)17-11(30)4-12(31)18(25(17)40-14)26-23(37)22(36)21(35)16(7-29)41-26/h2-5,10,16,20-24,26-31,33-38H,6-7H2,1H3
• InChIKey: JUYXQAXANUJFHU-UHFFFAOYSA-N
• XLogP: -1.54
• TPSA: 260.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.52
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The IUPAC name of 2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (CID 137333728) is 2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

What is the SMILES notation for 2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The canonical SMILES for 2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is COc1cc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)cc(C2OC(O)C(O)C2CO)c1O.

What is the InChIKey of 2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The InChIKey is JUYXQAXANUJFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O15/c1-39-15-3-8(2-9(19(15)33)24-10(6-28)20(34)27(38)42-24)14-5-13(32)17-11(30)4-12(31)18(25(17)40-14)26-23(37)22(36)21(35)16(7-29)41-26/h2-5,10,16,20-24,26-31,33-38H,6-7H2,1H3.

What are the key properties of 2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one has a molecular weight of 594.52 g/mol, XLogP of -1.54, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is sourced from PubChem (CID 137333728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).