7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid

C22H27NO6 — CID 59793835

IUPAC7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid
SMILESCOc1cccc(CC(O)/C=C/[C@H]2CCOC(=O)N2CC#CCCCC(=O)O)c1
InChIInChI=1S/C22H27NO6/c1-28-20-8-6-7-17(16-20)15-19(24)11-10-18-12-14-29-22(27)23(18)13-5-3-2-4-9-21(25)26/h6-8,10-11,16,18-19,24H,2,4,9,12-15H2,1H3,(H,25,26)/b11-10+/t18-,19?/m0/s1
InChIKeyBFTYVKXQJLEYLV-SBWIZCAUSA-N
MW401.46 g/mol
LogP2.62
Rot. Bonds9

About 7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid

7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid (PubChem CID 59793835) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid
PubChem CID59793835
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid
SMILESCOc1cccc(CC(O)/C=C/[C@H]2CCOC(=O)N2CC#CCCCC(=O)O)c1
InChIInChI=1S/C22H27NO6/c1-28-20-8-6-7-17(16-20)15-19(24)11-10-18-12-14-29-22(27)23(18)13-5-3-2-4-9-21(25)26/h6-8,10-11,16,18-19,24H,2,4,9,12-15H2,1H3,(H,25,26)/b11-10+/t18-,19?/m0/s1
InChIKeyBFTYVKXQJLEYLV-SBWIZCAUSA-N
XLogP2.62
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.62
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 71126020
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10183380
2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 90988917
2-[4-[2-[(E,3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011384
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56834112
7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid
CID 56834217
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10320021
methyl 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
CID 69020292
methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
CID 69020288
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10114921
7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 22394739

Frequently Asked Questions

What is the IUPAC name of 7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid?
The IUPAC name of 7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid (CID 59793835) is 7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid.
What is the SMILES notation for 7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid?
The canonical SMILES for 7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid is COc1cccc(CC(O)/C=C/[C@H]2CCOC(=O)N2CC#CCCCC(=O)O)c1.
What is the InChIKey of 7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid?
The InChIKey is BFTYVKXQJLEYLV-SBWIZCAUSA-N. The full InChI is InChI=1S/C22H27NO6/c1-28-20-8-6-7-17(16-20)15-19(24)11-10-18-12-14-29-22(27)23(18)13-5-3-2-4-9-21(25)26/h6-8,10-11,16,18-19,24H,2,4,9,12-15H2,1H3,(H,25,26)/b11-10+/t18-,19?/m0/s1.
What are the key properties of 7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid?
7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid has a molecular weight of 401.46 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R)-4-[(E)-3-hydroxy-4-(3-methoxyphenyl)but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]hept-5-ynoic acid is sourced from PubChem (CID 59793835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).