methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate

C27H39NO4 — CID 86300084

IUPACmethyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CN1C(=O)CC[C@@H]1/C=C/[C@@H](O)[C@@H](C)CCCCc1ccccc1
InChIInChI=1S/C27H39NO4/c1-22(12-9-10-15-23-13-6-5-7-14-23)25(29)19-17-24-18-20-26(30)28(24)21-11-4-3-8-16-27(31)32-2/h4-7,11,13-14,17,19,22,24-25,29H,3,8-10,12,15-16,18,20-21H2,1-2H3/b11-4-,19-17+/t22-,24-,25+/m0/s1
InChIKeyWHPVMCPBOFLVLX-NUEMDALTSA-N
MW441.61 g/mol
LogP4.84
Rot. Bonds14

About methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate

methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate (PubChem CID 86300084) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate
PubChem CID86300084
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Namemethyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CN1C(=O)CC[C@@H]1/C=C/[C@@H](O)[C@@H](C)CCCCc1ccccc1
InChIInChI=1S/C27H39NO4/c1-22(12-9-10-15-23-13-6-5-7-14-23)25(29)19-17-24-18-20-26(30)28(24)21-11-4-3-8-16-27(31)32-2/h4-7,11,13-14,17,19,22,24-25,29H,3,8-10,12,15-16,18,20-21H2,1-2H3/b11-4-,19-17+/t22-,24-,25+/m0/s1
InChIKeyWHPVMCPBOFLVLX-NUEMDALTSA-N
XLogP4.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.84
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'}

Analyze methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118691887
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)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 118691740
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
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
methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118691788
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-[(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,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949739
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate?
The IUPAC name of 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) is methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate is COC(=O)CCC/C=C\CN1C(=O)CC[C@@H]1/C=C/[C@@H](O)[C@@H](C)CCCCc1ccccc1.
What is the InChIKey of methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate?
The InChIKey is WHPVMCPBOFLVLX-NUEMDALTSA-N. The full InChI is InChI=1S/C27H39NO4/c1-22(12-9-10-15-23-13-6-5-7-14-23)25(29)19-17-24-18-20-26(30)28(24)21-11-4-3-8-16-27(31)32-2/h4-7,11,13-14,17,19,22,24-25,29H,3,8-10,12,15-16,18,20-21H2,1-2H3/b11-4-,19-17+/t22-,24-,25+/m0/s1.
What are the key properties of methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate?
methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate has a molecular weight of 441.61 g/mol, XLogP of 4.84, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate is sourced from PubChem (CID 86300084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).