[4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate

C41H48O16 — CID 25156644

About [4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate

[4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate (PubChem CID 25156644) has the molecular formula C41H48O16 and a molecular weight of 796.82 g/mol. Its IUPAC name is [4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate.

Molecular Properties

• Compound Name: [4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate
• PubChem CID: 25156644
• Molecular Formula: C41H48O16
• Molecular Weight: 796.82 g/mol
• Exact Mass: 796.29
• IUPAC Name: [4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate
• SMILES: CCCCCC(=O)Oc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc(OC(=O)CCCCC)c3c2=O)cc1
• InChI: InChI=1S/C41H48O16/c1-7-9-11-13-34(46)54-28-17-15-27(16-18-28)30-21-50-31-19-29(20-32(36(31)37(30)48)56-35(47)14-12-10-8-2)55-41-40(53-26(6)45)39(52-25(5)44)38(51-24(4)43)33(57-41)22-49-23(3)42/h15-21,33,38-41H,7-14,22H2,1-6H3/t33-,38-,39+,40-,41-/m1/s1
• InChIKey: DEXAMFSORHPENI-DFRCGMJJSA-N
• XLogP: 5.89
• TPSA: 206.47 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.82
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate?

The IUPAC name of [4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate (CID 25156644) is [4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate.

What is the SMILES notation for [4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate?

The canonical SMILES for [4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate is CCCCCC(=O)Oc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc(OC(=O)CCCCC)c3c2=O)cc1.

What is the InChIKey of [4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate?

The InChIKey is DEXAMFSORHPENI-DFRCGMJJSA-N. The full InChI is InChI=1S/C41H48O16/c1-7-9-11-13-34(46)54-28-17-15-27(16-18-28)30-21-50-31-19-29(20-32(36(31)37(30)48)56-35(47)14-12-10-8-2)55-41-40(53-26(6)45)39(52-25(5)44)38(51-24(4)43)33(57-41)22-49-23(3)42/h15-21,33,38-41H,7-14,22H2,1-6H3/t33-,38-,39+,40-,41-/m1/s1.

What are the key properties of [4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate?

[4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate has a molecular weight of 796.82 g/mol, XLogP of 5.89, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate is sourced from PubChem (CID 25156644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).