7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

C23H33NO5 — CID 24771582

IUPAC7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESCc1cc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)O)ccc1O
InChIInChI=1S/C23H33NO5/c1-17-15-18(10-13-21(17)26)16-20(25)12-11-19-7-6-8-22(27)24(19)14-5-3-2-4-9-23(28)29/h10-13,15,19-20,25-26H,2-9,14,16H2,1H3,(H,28,29)/b12-11+/t19-,20-/m1/s1
InChIKeyGTOGFDSXBRRFNR-XICOBVEKSA-N
MW403.52 g/mol
LogP3.58
Rot. Bonds11

About 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 24771582) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID24771582
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESCc1cc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)O)ccc1O
InChIInChI=1S/C23H33NO5/c1-17-15-18(10-13-21(17)26)16-20(25)12-11-19-7-6-8-22(27)24(19)14-5-3-2-4-9-23(28)29/h10-13,15,19-20,25-26H,2-9,14,16H2,1H3,(H,28,29)/b12-11+/t19-,20-/m1/s1
InChIKeyGTOGFDSXBRRFNR-XICOBVEKSA-N
XLogP3.58
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (CID 24771582) is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is Cc1cc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)O)ccc1O.
What is the InChIKey of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is GTOGFDSXBRRFNR-XICOBVEKSA-N. The full InChI is InChI=1S/C23H33NO5/c1-17-15-18(10-13-21(17)26)16-20(25)12-11-19-7-6-8-22(27)24(19)14-5-3-2-4-9-23(28)29/h10-13,15,19-20,25-26H,2-9,14,16H2,1H3,(H,28,29)/b12-11+/t19-,20-/m1/s1.
What are the key properties of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 403.52 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 24771582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).