[(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

C34H45FN2O6 — CID 124833082

IUPAC[(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1C[C@H](C1=CCOC1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C34H45FN2O6/c1-22-10-11-30-33(4,14-12-31(43-24(3)39)34(30,5)21-42-23(2)38)26(22)20-29(25-13-19-41-32(25)40)37-17-15-36(16-18-37)28-9-7-6-8-27(28)35/h6-9,13,26,29-31H,1,10-12,14-21H2,2-5H3/t26-,29+,30-,31+,33+,34-/m0/s1
InChIKeyANBNJZPPIQCICX-YBBAAJRUSA-N
MW596.74 g/mol
LogP5.07
Rot. Bonds8

About [(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

[(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (PubChem CID 124833082) has the molecular formula C34H45FN2O6 and a molecular weight of 596.74 g/mol. Its IUPAC name is [(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
PubChem CID124833082
Molecular FormulaC34H45FN2O6
Molecular Weight596.74 g/mol
Exact Mass596.33
IUPAC Name[(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1C[C@H](C1=CCOC1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C34H45FN2O6/c1-22-10-11-30-33(4,14-12-31(43-24(3)39)34(30,5)21-42-23(2)38)26(22)20-29(25-13-19-41-32(25)40)37-17-15-36(16-18-37)28-9-7-6-8-27(28)35/h6-9,13,26,29-31H,1,10-12,14-21H2,2-5H3/t26-,29+,30-,31+,33+,34-/m0/s1
InChIKeyANBNJZPPIQCICX-YBBAAJRUSA-N
XLogP5.07
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (CID 124833082) is [(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1C[C@H](C1=CCOC1=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The InChIKey is ANBNJZPPIQCICX-YBBAAJRUSA-N. The full InChI is InChI=1S/C34H45FN2O6/c1-22-10-11-30-33(4,14-12-31(43-24(3)39)34(30,5)21-42-23(2)38)26(22)20-29(25-13-19-41-32(25)40)37-17-15-36(16-18-37)28-9-7-6-8-27(28)35/h6-9,13,26,29-31H,1,10-12,14-21H2,2-5H3/t26-,29+,30-,31+,33+,34-/m0/s1.
What are the key properties of [(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
[(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate has a molecular weight of 596.74 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 124833082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).