(Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid

C21H29NO6 — CID 71209732

IUPAC(Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
SMILESCOc1ccc(CC(O)/C=C/[C@H]2CCCC(=O)N2C/C=C\CCCC(=O)O)o1
InChIInChI=1S/C21H29NO6/c1-27-21-13-12-18(28-21)15-17(23)11-10-16-7-6-8-19(24)22(16)14-5-3-2-4-9-20(25)26/h3,5,10-13,16-17,23H,2,4,6-9,14-15H2,1H3,(H,25,26)/b5-3-,11-10+/t16-,17?/m1/s1
InChIKeyFTWFRWKEUZHRHZ-OCMCZSOXSA-N
MW391.46 g/mol
LogP2.94
Rot. Bonds11

About (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid

(Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid (PubChem CID 71209732) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
PubChem CID71209732
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name(Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
SMILESCOc1ccc(CC(O)/C=C/[C@H]2CCCC(=O)N2C/C=C\CCCC(=O)O)o1
InChIInChI=1S/C21H29NO6/c1-27-21-13-12-18(28-21)15-17(23)11-10-16-7-6-8-19(24)22(16)14-5-3-2-4-9-20(25)26/h3,5,10-13,16-17,23H,2,4,6-9,14-15H2,1H3,(H,25,26)/b5-3-,11-10+/t16-,17?/m1/s1
InChIKeyFTWFRWKEUZHRHZ-OCMCZSOXSA-N
XLogP2.94
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid;methyl 7-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoate
CID 161376194
7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 162281733
methyl (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 162283320
2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
CID 90816820
3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid
CID 71209725
2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid
CID 162283213
(Z)-N-cyclopropyl-7-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]hept-5-enamide
CID 71121730
7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 71121740
7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal
CID 162283392
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726
propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 23577212

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid (CID 71209732) is (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid is COc1ccc(CC(O)/C=C/[C@H]2CCCC(=O)N2C/C=C\CCCC(=O)O)o1.
What is the InChIKey of (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
The InChIKey is FTWFRWKEUZHRHZ-OCMCZSOXSA-N. The full InChI is InChI=1S/C21H29NO6/c1-27-21-13-12-18(28-21)15-17(23)11-10-16-7-6-8-19(24)22(16)14-5-3-2-4-9-20(25)26/h3,5,10-13,16-17,23H,2,4,6-9,14-15H2,1H3,(H,25,26)/b5-3-,11-10+/t16-,17?/m1/s1.
What are the key properties of (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
(Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid has a molecular weight of 391.46 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid is sourced from PubChem (CID 71209732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).