[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate

C37H46O14 — CID 123845871

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate (PubChem CID 123845871) has the molecular formula C37H46O14 and a molecular weight of 714.76 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate
• PubChem CID: 123845871
• Molecular Formula: C37H46O14
• Molecular Weight: 714.76 g/mol
• Exact Mass: 714.29
• IUPAC Name: [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate
• SMILES: O=C(CCCCCCCCCCCCCCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
• InChI: InChI=1S/C37H46O14/c38-21-27(43)34-36(32(46)37(47)51-34)50-29(44)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-48-35-31(45)30-26(42)19-23(39)20-28(30)49-33(35)22-15-16-24(40)25(41)18-22/h15-16,18-20,27,34,36,38-43H,1-14,17,21H2/t27-,34+,36?/m0/s1
• InChIKey: VZFYIVQYNIGXSF-UNHBMPGNSA-N
• XLogP: 4.88
• TPSA: 230.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.76
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate?

The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate (CID 123845871) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate.

What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate?

The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate is O=C(CCCCCCCCCCCCCCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO.

What is the InChIKey of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate?

The InChIKey is VZFYIVQYNIGXSF-UNHBMPGNSA-N. The full InChI is InChI=1S/C37H46O14/c38-21-27(43)34-36(32(46)37(47)51-34)50-29(44)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-48-35-31(45)30-26(42)19-23(39)20-28(30)49-33(35)22-15-16-24(40)25(41)18-22/h15-16,18-20,27,34,36,38-43H,1-14,17,21H2/t27-,34+,36?/m0/s1.

What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate?

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate has a molecular weight of 714.76 g/mol, XLogP of 4.88, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 16-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyhexadecanoate is sourced from PubChem (CID 123845871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).