methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate

C29H33NO4 — CID 118897023

IUPACmethyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
SMILESCOC(=O)c1cccc(CCCN2C(=O)CC[C@@H]2C=C[C@H](O)[C@@H](C)CC#Cc2ccccc2)c1
InChIInChI=1S/C29H33NO4/c1-22(9-6-12-23-10-4-3-5-11-23)27(31)18-16-26-17-19-28(32)30(26)20-8-14-24-13-7-15-25(21-24)29(33)34-2/h3-5,7,10-11,13,15-16,18,21-22,26-27,31H,8-9,14,17,19-20H2,1-2H3/t22-,26-,27-/m0/s1
InChIKeyVLXJZVZOAKCKHK-CAVYSCNFSA-N
MW459.59 g/mol
LogP4.39
Rot. Bonds9

About methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate

methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate (PubChem CID 118897023) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
PubChem CID118897023
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Namemethyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
SMILESCOC(=O)c1cccc(CCCN2C(=O)CC[C@@H]2C=C[C@H](O)[C@@H](C)CC#Cc2ccccc2)c1
InChIInChI=1S/C29H33NO4/c1-22(9-6-12-23-10-4-3-5-11-23)27(31)18-16-26-17-19-28(32)30(26)20-8-14-24-13-7-15-25(21-24)29(33)34-2/h3-5,7,10-11,13,15-16,18,21-22,26-27,31H,8-9,14,17,19-20H2,1-2H3/t22-,26-,27-/m0/s1
InChIKeyVLXJZVZOAKCKHK-CAVYSCNFSA-N
XLogP4.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate with MolForge

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Related Compounds

3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
CID 118896730
methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 86298371
methyl 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118896925
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
7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 144708768
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 118691740
4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 163412202
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 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 86296571
methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118896774
methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118896760

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
The IUPAC name of methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate (CID 118897023) is methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate.
What is the SMILES notation for methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
The canonical SMILES for methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate is COC(=O)c1cccc(CCCN2C(=O)CC[C@@H]2C=C[C@H](O)[C@@H](C)CC#Cc2ccccc2)c1.
What is the InChIKey of methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
The InChIKey is VLXJZVZOAKCKHK-CAVYSCNFSA-N. The full InChI is InChI=1S/C29H33NO4/c1-22(9-6-12-23-10-4-3-5-11-23)27(31)18-16-26-17-19-28(32)30(26)20-8-14-24-13-7-15-25(21-24)29(33)34-2/h3-5,7,10-11,13,15-16,18,21-22,26-27,31H,8-9,14,17,19-20H2,1-2H3/t22-,26-,27-/m0/s1.
What are the key properties of methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate?
methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate has a molecular weight of 459.59 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate is sourced from PubChem (CID 118897023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).