[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate

C29H30O10 — CID 162956939

About [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate (PubChem CID 162956939) has the molecular formula C29H30O10 and a molecular weight of 538.55 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate
• PubChem CID: 162956939
• Molecular Formula: C29H30O10
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.18
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate
• SMILES: COc1cc(C)c2c(=O)cc(CC(C)=O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccccc1
• InChI: InChI=1S/C29H30O10/c1-15-11-20(36-3)24(27-23(15)19(32)13-18(37-27)12-16(2)31)28-29(26(35)25(34)21(14-30)38-28)39-22(33)10-9-17-7-5-4-6-8-17/h4-11,13,21,25-26,28-30,34-35H,12,14H2,1-3H3/t21-,25-,26+,28+,29-/m1/s1
• InChIKey: HFADUYLBMYWAIX-NIEOBJKBSA-N
• XLogP: 2.02
• TPSA: 152.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate (CID 162956939) is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate is COc1cc(C)c2c(=O)cc(CC(C)=O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccccc1.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate?

The InChIKey is HFADUYLBMYWAIX-NIEOBJKBSA-N. The full InChI is InChI=1S/C29H30O10/c1-15-11-20(36-3)24(27-23(15)19(32)13-18(37-27)12-16(2)31)28-29(26(35)25(34)21(14-30)38-28)39-22(33)10-9-17-7-5-4-6-8-17/h4-11,13,21,25-26,28-30,34-35H,12,14H2,1-3H3/t21-,25-,26+,28+,29-/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate?

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate has a molecular weight of 538.55 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162956939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).