[(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate

C32H29NO8 — CID 56639645

IUPAC[(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate
SMILESO=C1C[C@@H]2[C@@H](/C=C/[C@H](CCc3ccccc3)OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C32H29NO8/c34-30-19-27-26(28(20-29(27)40-30)41-32(36)22-9-5-2-6-10-22)18-17-25(16-11-21-7-3-1-4-8-21)39-31(35)23-12-14-24(15-13-23)33(37)38/h1-10,12-15,17-18,25-29H,11,16,19-20H2/b18-17+/t25-,26+,27+,28+,29-/m0/s1
InChIKeyLATNFMZDQABZGT-UAFSWDGMSA-N
MW555.58 g/mol
LogP5.49
Rot. Bonds10

About [(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate

[(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate (PubChem CID 56639645) has the molecular formula C32H29NO8 and a molecular weight of 555.58 g/mol. Its IUPAC name is [(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate
PubChem CID56639645
Molecular FormulaC32H29NO8
Molecular Weight555.58 g/mol
Exact Mass555.19
IUPAC Name[(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate
SMILESO=C1C[C@@H]2[C@@H](/C=C/[C@H](CCc3ccccc3)OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C32H29NO8/c34-30-19-27-26(28(20-29(27)40-30)41-32(36)22-9-5-2-6-10-22)18-17-25(16-11-21-7-3-1-4-8-21)39-31(35)23-12-14-24(15-13-23)33(37)38/h1-10,12-15,17-18,25-29H,11,16,19-20H2/b18-17+/t25-,26+,27+,28+,29-/m0/s1
InChIKeyLATNFMZDQABZGT-UAFSWDGMSA-N
XLogP5.49
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 55.49
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate?
The IUPAC name of [(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate (CID 56639645) is [(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate is O=C1C[C@@H]2[C@@H](/C=C/[C@H](CCc3ccccc3)OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1.
What is the InChIKey of [(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate?
The InChIKey is LATNFMZDQABZGT-UAFSWDGMSA-N. The full InChI is InChI=1S/C32H29NO8/c34-30-19-27-26(28(20-29(27)40-30)41-32(36)22-9-5-2-6-10-22)18-17-25(16-11-21-7-3-1-4-8-21)39-31(35)23-12-14-24(15-13-23)33(37)38/h1-10,12-15,17-18,25-29H,11,16,19-20H2/b18-17+/t25-,26+,27+,28+,29-/m0/s1.
What are the key properties of [(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate?
[(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate has a molecular weight of 555.58 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-[(3aR,4R,5R,6aS)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-5-phenylpent-1-en-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 56639645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).