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

C26H35NO4 — CID 118896960

IUPACmethyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@@H](O)[C@H](C)CC#Cc1ccccc1
InChIInChI=1S/C26H35NO4/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,3-4,8-9,11,15,17,19-20H2,1-2H3/t21-,23+,24-/m1/s1
InChIKeyWMZRIOLCANOJPR-YFNKSVMNSA-N
MW425.57 g/mol
LogP4.10
Rot. Bonds11

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

methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 118896960) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID118896960
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Namemethyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@@H](O)[C@H](C)CC#Cc1ccccc1
InChIInChI=1S/C26H35NO4/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,3-4,8-9,11,15,17,19-20H2,1-2H3/t21-,23+,24-/m1/s1
InChIKeyWMZRIOLCANOJPR-YFNKSVMNSA-N
XLogP4.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.10
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 118896960) is methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is COC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@@H](O)[C@H](C)CC#Cc1ccccc1.
What is the InChIKey of methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is WMZRIOLCANOJPR-YFNKSVMNSA-N. The full InChI is InChI=1S/C26H35NO4/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,3-4,8-9,11,15,17,19-20H2,1-2H3/t21-,23+,24-/m1/s1.
What are the key properties of methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 425.57 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 118896960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).