methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

C26H39NO4 — CID 118691887

IUPACmethyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@H](O)[C@H](C)CCCc1ccccc1
InChIInChI=1S/C26H39NO4/c1-21(11-10-14-22-12-6-5-7-13-22)24(28)18-16-23-17-19-25(29)27(23)20-9-4-3-8-15-26(30)31-2/h5-7,12-13,16,18,21,23-24,28H,3-4,8-11,14-15,17,19-20H2,1-2H3/t21-,23+,24+/m1/s1
InChIKeyBGSLXPGZDJWFFO-NHTMILBNSA-N
MW429.60 g/mol
LogP4.68
Rot. Bonds14

About methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 118691887) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID118691887
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Namemethyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@H](O)[C@H](C)CCCc1ccccc1
InChIInChI=1S/C26H39NO4/c1-21(11-10-14-22-12-6-5-7-13-22)24(28)18-16-23-17-19-25(29)27(23)20-9-4-3-8-15-26(30)31-2/h5-7,12-13,16,18,21,23-24,28H,3-4,8-11,14-15,17,19-20H2,1-2H3/t21-,23+,24+/m1/s1
InChIKeyBGSLXPGZDJWFFO-NHTMILBNSA-N
XLogP4.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
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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Related Compounds

7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691782
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
methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160442
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 160570449
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949739
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 118691740
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 160640247
methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118896960
methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118691788
5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118691870
5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118691890
5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118691715

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 118691887) is methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is COC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@H](O)[C@H](C)CCCc1ccccc1.
What is the InChIKey of methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is BGSLXPGZDJWFFO-NHTMILBNSA-N. The full InChI is InChI=1S/C26H39NO4/c1-21(11-10-14-22-12-6-5-7-13-22)24(28)18-16-23-17-19-25(29)27(23)20-9-4-3-8-15-26(30)31-2/h5-7,12-13,16,18,21,23-24,28H,3-4,8-11,14-15,17,19-20H2,1-2H3/t21-,23+,24+/m1/s1.
What are the key properties of methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 429.60 g/mol, XLogP of 4.68, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 118691887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).