[(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate

C29H32O11 — CID 101249832

About [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate

[(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 101249832) has the molecular formula C29H32O11 and a molecular weight of 556.56 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 101249832
• Molecular Formula: C29H32O11
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.19
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
• SMILES: COc1cc(C)c2c(=O)cc(C(O)C(C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C29H32O11/c1-14-11-18(37-3)23(27-22(14)17(32)12-19(38-27)24(34)15(2)31)28-29(26(36)25(35)20(13-30)39-28)40-21(33)10-9-16-7-5-4-6-8-16/h4-12,15,20,24-26,28-31,34-36H,13H2,1-3H3/b10-9+/t15?,20-,24?,25-,26+,28+,29-/m1/s1
• InChIKey: HLFYJFSIVFUDFJ-HQIFXAOKSA-N
• XLogP: 1.30
• TPSA: 176.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate (CID 101249832) is [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate is COc1cc(C)c2c(=O)cc(C(O)C(C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1.

What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is HLFYJFSIVFUDFJ-HQIFXAOKSA-N. The full InChI is InChI=1S/C29H32O11/c1-14-11-18(37-3)23(27-22(14)17(32)12-19(38-27)24(34)15(2)31)28-29(26(36)25(35)20(13-30)39-28)40-21(33)10-9-16-7-5-4-6-8-16/h4-12,15,20,24-26,28-31,34-36H,13H2,1-3H3/b10-9+/t15?,20-,24?,25-,26+,28+,29-/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate?

[(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 556.56 g/mol, XLogP of 1.30, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 101249832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).