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

C25H37NO5 — CID 10002871

IUPAC7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESCC(C)c1cc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)O)ccc1O
InChIInChI=1S/C25H37NO5/c1-18(2)22-17-19(11-14-23(22)28)16-21(27)13-12-20-8-7-9-24(29)26(20)15-6-4-3-5-10-25(30)31/h11-14,17-18,20-21,27-28H,3-10,15-16H2,1-2H3,(H,30,31)/b13-12+/t20-,21-/m1/s1
InChIKeyNPWDFAYLBDONHS-DDVDASKDSA-N
MW431.57 g/mol
LogP4.39
Rot. Bonds12

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

7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 10002871) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID10002871
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESCC(C)c1cc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)O)ccc1O
InChIInChI=1S/C25H37NO5/c1-18(2)22-17-19(11-14-23(22)28)16-21(27)13-12-20-8-7-9-24(29)26(20)15-6-4-3-5-10-25(30)31/h11-14,17-18,20-21,27-28H,3-10,15-16H2,1-2H3,(H,30,31)/b13-12+/t20-,21-/m1/s1
InChIKeyNPWDFAYLBDONHS-DDVDASKDSA-N
XLogP4.39
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.39
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-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (CID 10002871) is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-propan-2-ylphenyl)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-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is CC(C)c1cc(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-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is NPWDFAYLBDONHS-DDVDASKDSA-N. The full InChI is InChI=1S/C25H37NO5/c1-18(2)22-17-19(11-14-23(22)28)16-21(27)13-12-20-8-7-9-24(29)26(20)15-6-4-3-5-10-25(30)31/h11-14,17-18,20-21,27-28H,3-10,15-16H2,1-2H3,(H,30,31)/b13-12+/t20-,21-/m1/s1.
What are the key properties of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 431.57 g/mol, XLogP of 4.39, 12 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-propan-2-ylphenyl)but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 10002871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).