7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C23H30O7 — CID 70590318

IUPAC7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C1OCc2ccccc2O1
InChIInChI=1S/C23H30O7/c24-18(23-29-14-15-7-5-6-9-21(15)30-23)12-11-17-16(19(25)13-20(17)26)8-3-1-2-4-10-22(27)28/h5-7,9,11-12,16-18,20,23-24,26H,1-4,8,10,13-14H2,(H,27,28)/b12-11+/t16-,17-,18-,20-,23?/m1/s1
InChIKeyVICVSOAIHDGWIC-MUSXQXDUSA-N
MW418.49 g/mol
LogP2.83
Rot. Bonds10

About 7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 70590318) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID70590318
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C1OCc2ccccc2O1
InChIInChI=1S/C23H30O7/c24-18(23-29-14-15-7-5-6-9-21(15)30-23)12-11-17-16(19(25)13-20(17)26)8-3-1-2-4-10-22(27)28/h5-7,9,11-12,16-18,20,23-24,26H,1-4,8,10,13-14H2,(H,27,28)/b12-11+/t16-,17-,18-,20-,23?/m1/s1
InChIKeyVICVSOAIHDGWIC-MUSXQXDUSA-N
XLogP2.83
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 70590318) is 7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C1OCc2ccccc2O1.
What is the InChIKey of 7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is VICVSOAIHDGWIC-MUSXQXDUSA-N. The full InChI is InChI=1S/C23H30O7/c24-18(23-29-14-15-7-5-6-9-21(15)30-23)12-11-17-16(19(25)13-20(17)26)8-3-1-2-4-10-22(27)28/h5-7,9,11-12,16-18,20,23-24,26H,1-4,8,10,13-14H2,(H,27,28)/b12-11+/t16-,17-,18-,20-,23?/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 418.49 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70590318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).