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

C35H38O14 — CID 25156641

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

[4-[4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate (PubChem CID 25156641) has the molecular formula C35H38O14 and a molecular weight of 682.67 g/mol. Its IUPAC name is [4-[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-[4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate
• PubChem CID: 25156641
• Molecular Formula: C35H38O14
• Molecular Weight: 682.67 g/mol
• Exact Mass: 682.23
• IUPAC Name: [4-[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)ccc3c2=O)cc1
• InChI: InChI=1S/C35H38O14/c1-6-7-8-9-30(40)47-24-12-10-23(11-13-24)27-17-43-28-16-25(14-15-26(28)31(27)41)48-35-34(46-22(5)39)33(45-21(4)38)32(44-20(3)37)29(49-35)18-42-19(2)36/h10-17,29,32-35H,6-9,18H2,1-5H3/t29-,32-,33+,34-,35-/m1/s1
• InChIKey: OEPFJMPMMRBHIB-MCEIUOFSSA-N
• XLogP: 4.41
• TPSA: 180.17 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[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-[4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate (CID 25156641) is [4-[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-[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-[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)ccc3c2=O)cc1.

What is the InChIKey of [4-[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 OEPFJMPMMRBHIB-MCEIUOFSSA-N. The full InChI is InChI=1S/C35H38O14/c1-6-7-8-9-30(40)47-24-12-10-23(11-13-24)27-17-43-28-16-25(14-15-26(28)31(27)41)48-35-34(46-22(5)39)33(45-21(4)38)32(44-20(3)37)29(49-35)18-42-19(2)36/h10-17,29,32-35H,6-9,18H2,1-5H3/t29-,32-,33+,34-,35-/m1/s1.

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

[4-[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 682.67 g/mol, XLogP of 4.41, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[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 25156641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).