2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid

C24H22O6 — CID 154401782

IUPAC2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid
SMILESO=C(C=C[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1c1ccccc1C(=O)O)COc1ccccc1
InChIInChI=1S/C24H22O6/c25-15(14-29-16-6-2-1-3-7-16)10-11-18-20(12-22-21(18)13-23(26)30-22)17-8-4-5-9-19(17)24(27)28/h1-11,18,20-22H,12-14H2,(H,27,28)/t18-,20+,21-,22+/m1/s1
InChIKeyUPCOHHHLUJAZKX-ZDFPQIBNSA-N
MW406.43 g/mol
LogP3.62
Rot. Bonds7

About 2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid

2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid (PubChem CID 154401782) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid
PubChem CID154401782
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid
SMILESO=C(C=C[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1c1ccccc1C(=O)O)COc1ccccc1
InChIInChI=1S/C24H22O6/c25-15(14-29-16-6-2-1-3-7-16)10-11-18-20(12-22-21(18)13-23(26)30-22)17-8-4-5-9-19(17)24(27)28/h1-11,18,20-22H,12-14H2,(H,27,28)/t18-,20+,21-,22+/m1/s1
InChIKeyUPCOHHHLUJAZKX-ZDFPQIBNSA-N
XLogP3.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid?
The IUPAC name of 2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid (CID 154401782) is 2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid.
What is the SMILES notation for 2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid?
The canonical SMILES for 2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid is O=C(C=C[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1c1ccccc1C(=O)O)COc1ccccc1.
What is the InChIKey of 2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid?
The InChIKey is UPCOHHHLUJAZKX-ZDFPQIBNSA-N. The full InChI is InChI=1S/C24H22O6/c25-15(14-29-16-6-2-1-3-7-16)10-11-18-20(12-22-21(18)13-23(26)30-22)17-8-4-5-9-19(17)24(27)28/h1-11,18,20-22H,12-14H2,(H,27,28)/t18-,20+,21-,22+/m1/s1.
What are the key properties of 2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid?
2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid has a molecular weight of 406.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid is sourced from PubChem (CID 154401782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).