[2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate

C29H32O15 — CID 85270271

About [2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate

[2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate (PubChem CID 85270271) has the molecular formula C29H32O15 and a molecular weight of 620.56 g/mol. Its IUPAC name is [2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
• PubChem CID: 85270271
• Molecular Formula: C29H32O15
• Molecular Weight: 620.56 g/mol
• Exact Mass: 620.17
• IUPAC Name: [2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
• SMILES: CC(=O)OC1C(OC2C(c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)OC(CO)C(O)C2O)OC(C)C(O)C1O
• InChI: InChI=1S/C29H32O15/c1-10-21(35)24(38)28(41-11(2)31)29(40-10)44-27-25(39)22(36)18(9-30)43-26(27)20-15(34)8-17-19(23(20)37)14(33)7-16(42-17)12-3-5-13(32)6-4-12/h3-8,10,18,21-22,24-30,32,34-39H,9H2,1-2H3
• InChIKey: LZJPVHFGHOYXRZ-UHFFFAOYSA-N
• XLogP: -0.49
• TPSA: 246.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.56
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate?

The IUPAC name of [2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate (CID 85270271) is [2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate?

The canonical SMILES for [2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate is CC(=O)OC1C(OC2C(c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)OC(CO)C(O)C2O)OC(C)C(O)C1O.

What is the InChIKey of [2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate?

The InChIKey is LZJPVHFGHOYXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O15/c1-10-21(35)24(38)28(41-11(2)31)29(40-10)44-27-25(39)22(36)18(9-30)43-26(27)20-15(34)8-17-19(23(20)37)14(33)7-16(42-17)12-3-5-13(32)6-4-12/h3-8,10,18,21-22,24-30,32,34-39H,9H2,1-2H3.

What are the key properties of [2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate?

[2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate has a molecular weight of 620.56 g/mol, XLogP of -0.49, 6 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 85270271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).