[3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate

C59H58O18 — CID 20831959

About [3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate

[3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate (PubChem CID 20831959) has the molecular formula C59H58O18 and a molecular weight of 1055.09 g/mol. Its IUPAC name is [3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate
• PubChem CID: 20831959
• Molecular Formula: C59H58O18
• Molecular Weight: 1055.09 g/mol
• Exact Mass: 1054.36
• IUPAC Name: [3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(-c2oc3c([C@H]4C=C(C)C[C@@H](c5ccc(OC(C)=O)cc5OC(C)=O)[C@@H]4C(=O)c4ccc(O)c(CC=C(C)C)c4OC(C)=O)c(OC(C)=O)cc(OC(C)=O)c3c(=O)c2CC=C(C)C)c(OC(C)=O)c1
• InChI: InChI=1S/C59H58O18/c1-28(2)13-17-41-47(67)22-21-44(57(41)76-37(12)66)55(68)52-45(40-19-15-38(70-31(6)60)25-48(40)72-33(8)62)23-30(5)24-46(52)53-50(74-35(10)64)27-51(75-36(11)65)54-56(69)43(18-14-29(3)4)58(77-59(53)54)42-20-16-39(71-32(7)61)26-49(42)73-34(9)63/h13-16,19-22,24-27,45-46,52,67H,17-18,23H2,1-12H3/t45-,46-,52-/m0/s1
• InChIKey: UYZNOTUVOSDIBR-SXBNTMRYSA-N
• XLogP: 10.38
• TPSA: 251.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.09
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate?

The IUPAC name of [3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate (CID 20831959) is [3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate.

What is the SMILES notation for [3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate?

The canonical SMILES for [3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2oc3c([C@H]4C=C(C)C[C@@H](c5ccc(OC(C)=O)cc5OC(C)=O)[C@@H]4C(=O)c4ccc(O)c(CC=C(C)C)c4OC(C)=O)c(OC(C)=O)cc(OC(C)=O)c3c(=O)c2CC=C(C)C)c(OC(C)=O)c1.

What is the InChIKey of [3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate?

The InChIKey is UYZNOTUVOSDIBR-SXBNTMRYSA-N. The full InChI is InChI=1S/C59H58O18/c1-28(2)13-17-41-47(67)22-21-44(57(41)76-37(12)66)55(68)52-45(40-19-15-38(70-31(6)60)25-48(40)72-33(8)62)23-30(5)24-46(52)53-50(74-35(10)64)27-51(75-36(11)65)54-56(69)43(18-14-29(3)4)58(77-59(53)54)42-20-16-39(71-32(7)61)26-49(42)73-34(9)63/h13-16,19-22,24-27,45-46,52,67H,17-18,23H2,1-12H3/t45-,46-,52-/m0/s1.

What are the key properties of [3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate?

[3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate has a molecular weight of 1055.09 g/mol, XLogP of 10.38, 16 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-4-[(1R,5S,6S)-6-[2-acetyloxy-4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate is sourced from PubChem (CID 20831959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).