[(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C25H29NO4 — CID 143288537

IUPAC[(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCC(CNCCc1ccccc1)C1C2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H29NO4/c1-17(16-26-13-12-18-8-4-2-5-9-18)24-20-14-23(27)29-21(20)15-22(24)30-25(28)19-10-6-3-7-11-19/h2-11,17,20-22,24,26H,12-16H2,1H3/t17?,20?,21-,22+,24?/m0/s1
InChIKeyRNGIMCREGPLZOW-KPLQBRCDSA-N
MW407.51 g/mol
LogP3.63
Rot. Bonds8

About [(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 143288537) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID143288537
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name[(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCC(CNCCc1ccccc1)C1C2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H29NO4/c1-17(16-26-13-12-18-8-4-2-5-9-18)24-20-14-23(27)29-21(20)15-22(24)30-25(28)19-10-6-3-7-11-19/h2-11,17,20-22,24,26H,12-16H2,1H3/t17?,20?,21-,22+,24?/m0/s1
InChIKeyRNGIMCREGPLZOW-KPLQBRCDSA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate with MolForge

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Related Compounds

[(3aS,4R,5R,6aR)-4-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20655961
[(5R)-4-(3-hydroxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91592167
[(5R,6aS)-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 143288527
[(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 157176988
[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348
[(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68802458
[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 76651178
[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
CID 102356845
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxopropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 22801854
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxoprop-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 88807731
[(3aR,4R)-4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59941496
[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56618537

Frequently Asked Questions

What is the IUPAC name of [(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 143288537) is [(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is CC(CNCCc1ccccc1)C1C2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is RNGIMCREGPLZOW-KPLQBRCDSA-N. The full InChI is InChI=1S/C25H29NO4/c1-17(16-26-13-12-18-8-4-2-5-9-18)24-20-14-23(27)29-21(20)15-22(24)30-25(28)19-10-6-3-7-11-19/h2-11,17,20-22,24,26H,12-16H2,1H3/t17?,20?,21-,22+,24?/m0/s1.
What are the key properties of [(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 407.51 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 143288537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).