[4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate

C29H32O16 — CID 162891491

About [4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate

[4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate (PubChem CID 162891491) has the molecular formula C29H32O16 and a molecular weight of 636.56 g/mol. Its IUPAC name is [4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate
• PubChem CID: 162891491
• Molecular Formula: C29H32O16
• Molecular Weight: 636.56 g/mol
• Exact Mass: 636.17
• IUPAC Name: [4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate
• SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O)c([C@H]4OC[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3o2)ccc1OC(C)=O
• InChI: InChI=1S/C29H32O16/c1-10(31)42-16-4-3-11(5-18(16)40-2)17-7-14(34)20-12(32)6-13(33)21(26(20)43-17)27-28(22(36)15(35)9-41-27)45-29-25(39)24(38)23(37)19(8-30)44-29/h3-7,15,19,22-25,27-30,32-33,35-39H,8-9H2,1-2H3/t15-,19-,22+,23-,24+,25-,27-,28+,29+/m1/s1
• InChIKey: QDFWFXXLFSJUMJ-AVMAKHQLSA-N
• XLogP: -1.22
• TPSA: 255.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.56
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate?

The IUPAC name of [4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate (CID 162891491) is [4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate.

What is the SMILES notation for [4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate?

The canonical SMILES for [4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate is COc1cc(-c2cc(=O)c3c(O)cc(O)c([C@H]4OC[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3o2)ccc1OC(C)=O.

What is the InChIKey of [4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate?

The InChIKey is QDFWFXXLFSJUMJ-AVMAKHQLSA-N. The full InChI is InChI=1S/C29H32O16/c1-10(31)42-16-4-3-11(5-18(16)40-2)17-7-14(34)20-12(32)6-13(33)21(26(20)43-17)27-28(22(36)15(35)9-41-27)45-29-25(39)24(38)23(37)19(8-30)44-29/h3-7,15,19,22-25,27-30,32-33,35-39H,8-9H2,1-2H3/t15-,19-,22+,23-,24+,25-,27-,28+,29+/m1/s1.

What are the key properties of [4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate?

[4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate has a molecular weight of 636.56 g/mol, XLogP of -1.22, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 162891491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).