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

C45H60N2O8 — CID 161376194

IUPAC7-[(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
SMILESCOC(=O)CCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccccc1.O=C(O)CCCC=CCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C23H31NO4.C22H29NO4/c1-28-23(27)14-7-2-3-8-17-24-20(12-9-13-22(24)26)15-16-21(25)18-19-10-5-4-6-11-19;24-20(17-18-9-4-3-5-10-18)15-14-19-11-8-12-21(25)23(19)16-7-2-1-6-13-22(26)27/h3-6,8,10-11,15-16,20-21,25H,2,7,9,12-14,17-18H2,1H3;2-5,7,9-10,14-15,19-20,24H,1,6,8,11-13,16-17H2,(H,26,27)/b;7-2?,15-14+/t20-,21?;19-,20?/m11/s1
InChIKeyVRCODJUICVOVAQ-ACHYNKAFSA-N
MW756.98 g/mol
LogP6.77
Rot. Bonds20

About 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

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 (PubChem CID 161376194) has the molecular formula C45H60N2O8 and a molecular weight of 756.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID161376194
Molecular FormulaC45H60N2O8
Molecular Weight756.98 g/mol
Exact Mass756.43
IUPAC Name7-[(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
SMILESCOC(=O)CCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccccc1.O=C(O)CCCC=CCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C23H31NO4.C22H29NO4/c1-28-23(27)14-7-2-3-8-17-24-20(12-9-13-22(24)26)15-16-21(25)18-19-10-5-4-6-11-19;24-20(17-18-9-4-3-5-10-18)15-14-19-11-8-12-21(25)23(19)16-7-2-1-6-13-22(26)27/h3-6,8,10-11,15-16,20-21,25H,2,7,9,12-14,17-18H2,1H3;2-5,7,9-10,14-15,19-20,24H,1,6,8,11-13,16-17H2,(H,26,27)/b;7-2?,15-14+/t20-,21?;19-,20?/m11/s1
InChIKeyVRCODJUICVOVAQ-ACHYNKAFSA-N
XLogP6.77
TPSA144.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.98
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 162281733
(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
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
propan-2-yl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020918
propan-2-yl 7-[2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 69020912
propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 123862098
methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate
CID 86300084
7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 162283320
7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal
CID 162283392
methyl 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
CID 69020292

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccccc1.O=C(O)CCCC=CCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is VRCODJUICVOVAQ-ACHYNKAFSA-N. The full InChI is InChI=1S/C23H31NO4.C22H29NO4/c1-28-23(27)14-7-2-3-8-17-24-20(12-9-13-22(24)26)15-16-21(25)18-19-10-5-4-6-11-19;24-20(17-18-9-4-3-5-10-18)15-14-19-11-8-12-21(25)23(19)16-7-2-1-6-13-22(26)27/h3-6,8,10-11,15-16,20-21,25H,2,7,9,12-14,17-18H2,1H3;2-5,7,9-10,14-15,19-20,24H,1,6,8,11-13,16-17H2,(H,26,27)/b;7-2?,15-14+/t20-,21?;19-,20?/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 756.98 g/mol, XLogP of 6.77, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161376194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).