[(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate

C34H39NO9 — CID 134222702

IUPAC[(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate
SMILESCC(=O)Oc1ccc([C@]2(OC(C)=O)c3c(ccc(/C=C/[C@]4(C)CC[C@H](C)[C@@H](C)C4)c3OC(C)=O)NC(=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C34H39NO9/c1-19-14-16-33(7,18-20(19)2)17-15-25-8-13-28-29(30(25)42-22(4)37)34(44-24(6)39,31(32(40)35-28)43-23(5)38)26-9-11-27(12-10-26)41-21(3)36/h8-13,15,17,19-20,31H,14,16,18H2,1-7H3,(H,35,40)/b17-15+/t19-,20-,31+,33-,34-/m0/s1
InChIKeyZSNBQLHYJFHNHH-XUAQOSIRSA-N
MW605.68 g/mol
LogP5.70
Rot. Bonds7

About [(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate

[(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate (PubChem CID 134222702) has the molecular formula C34H39NO9 and a molecular weight of 605.68 g/mol. Its IUPAC name is [(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate
PubChem CID134222702
Molecular FormulaC34H39NO9
Molecular Weight605.68 g/mol
Exact Mass605.26
IUPAC Name[(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate
SMILESCC(=O)Oc1ccc([C@]2(OC(C)=O)c3c(ccc(/C=C/[C@]4(C)CC[C@H](C)[C@@H](C)C4)c3OC(C)=O)NC(=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C34H39NO9/c1-19-14-16-33(7,18-20(19)2)17-15-25-8-13-28-29(30(25)42-22(4)37)34(44-24(6)39,31(32(40)35-28)43-23(5)38)26-9-11-27(12-10-26)41-21(3)36/h8-13,15,17,19-20,31H,14,16,18H2,1-7H3,(H,35,40)/b17-15+/t19-,20-,31+,33-,34-/m0/s1
InChIKeyZSNBQLHYJFHNHH-XUAQOSIRSA-N
XLogP5.70
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate?
The IUPAC name of [(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate (CID 134222702) is [(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate?
The canonical SMILES for [(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate is CC(=O)Oc1ccc([C@]2(OC(C)=O)c3c(ccc(/C=C/[C@]4(C)CC[C@H](C)[C@@H](C)C4)c3OC(C)=O)NC(=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate?
The InChIKey is ZSNBQLHYJFHNHH-XUAQOSIRSA-N. The full InChI is InChI=1S/C34H39NO9/c1-19-14-16-33(7,18-20(19)2)17-15-25-8-13-28-29(30(25)42-22(4)37)34(44-24(6)39,31(32(40)35-28)43-23(5)38)26-9-11-27(12-10-26)41-21(3)36/h8-13,15,17,19-20,31H,14,16,18H2,1-7H3,(H,35,40)/b17-15+/t19-,20-,31+,33-,34-/m0/s1.
What are the key properties of [(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate?
[(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate has a molecular weight of 605.68 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4,5-diacetyloxy-4-(4-acetyloxyphenyl)-2-oxo-6-[(E)-2-[(1R,3S,4S)-1,3,4-trimethylcyclohexyl]ethenyl]-1,3-dihydroquinolin-3-yl] acetate is sourced from PubChem (CID 134222702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).