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

C38H44O15 — CID 54242085

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

[7-octoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate (PubChem CID 54242085) has the molecular formula C38H44O15 and a molecular weight of 740.75 g/mol. Its IUPAC name is [7-octoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate.

Molecular Properties

• Compound Name: [7-octoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
• PubChem CID: 54242085
• Molecular Formula: C38H44O15
• Molecular Weight: 740.75 g/mol
• Exact Mass: 740.27
• IUPAC Name: [7-octoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
• SMILES: CCCCCCCCOc1ccc2c(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(OC(=O)c3ccccc3)c(=O)oc2c1
• InChI: InChI=1S/C38H44O15/c1-6-7-8-9-10-14-19-45-27-17-18-28-29(20-27)50-37(44)34(52-36(43)26-15-12-11-13-16-26)31(28)53-38-35(49-25(5)42)33(48-24(4)41)32(47-23(3)40)30(51-38)21-46-22(2)39/h11-13,15-18,20,30,32-33,35,38H,6-10,14,19,21H2,1-5H3/t30-,32+,33+,35-,38+/m1/s1
• InChIKey: QQSFWCMKQPUMRM-JXDCKYDJSA-N
• XLogP: 5.21
• TPSA: 189.40 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.75
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [7-octoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate (CID 54242085) is [7-octoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate.

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

The canonical SMILES for [7-octoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate is CCCCCCCCOc1ccc2c(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(OC(=O)c3ccccc3)c(=O)oc2c1.

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

The InChIKey is QQSFWCMKQPUMRM-JXDCKYDJSA-N. The full InChI is InChI=1S/C38H44O15/c1-6-7-8-9-10-14-19-45-27-17-18-28-29(20-27)50-37(44)34(52-36(43)26-15-12-11-13-16-26)31(28)53-38-35(49-25(5)42)33(48-24(4)41)32(47-23(3)40)30(51-38)21-46-22(2)39/h11-13,15-18,20,30,32-33,35,38H,6-10,14,19,21H2,1-5H3/t30-,32+,33+,35-,38+/m1/s1.

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

[7-octoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate has a molecular weight of 740.75 g/mol, XLogP of 5.21, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [7-octoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate is sourced from PubChem (CID 54242085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).