[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate

C35H34O17 — CID 45270097

About [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate

[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate (PubChem CID 45270097) has the molecular formula C35H34O17 and a molecular weight of 726.64 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate
• PubChem CID: 45270097
• Molecular Formula: C35H34O17
• Molecular Weight: 726.64 g/mol
• Exact Mass: 726.18
• IUPAC Name: [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate
• SMILES: CC(=O)C[C@H]1O[C@@H](Oc2c(-c3ccc(OC(C)=O)cc3)oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C35H34O17/c1-15(36)12-27-31(47-19(5)40)33(48-20(6)41)34(49-21(7)42)35(51-27)52-32-29(43)28-25(46-18(4)39)13-24(45-17(3)38)14-26(28)50-30(32)22-8-10-23(11-9-22)44-16(2)37/h8-11,13-14,27,31,33-35H,12H2,1-7H3/t27-,31+,33+,34-,35+/m1/s1
• InChIKey: ASLFDLAUZYNCOH-BWEQVBEUSA-N
• XLogP: 3.11
• TPSA: 223.54 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.64
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate (CID 45270097) is [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate is CC(=O)C[C@H]1O[C@@H](Oc2c(-c3ccc(OC(C)=O)cc3)oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate?

The InChIKey is ASLFDLAUZYNCOH-BWEQVBEUSA-N. The full InChI is InChI=1S/C35H34O17/c1-15(36)12-27-31(47-19(5)40)33(48-20(6)41)34(49-21(7)42)35(51-27)52-32-29(43)28-25(46-18(4)39)13-24(45-17(3)38)14-26(28)50-30(32)22-8-10-23(11-9-22)44-16(2)37/h8-11,13-14,27,31,33-35H,12H2,1-7H3/t27-,31+,33+,34-,35+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate?

[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate has a molecular weight of 726.64 g/mol, XLogP of 3.11, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-2-(2-oxopropyl)oxan-3-yl] acetate is sourced from PubChem (CID 45270097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).