methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate

C23H31NO4S — CID 129111488

IUPACmethyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate
SMILESCCC#CCC(C)[C@H](O)/C=C/[C@H]1CCC(O)N1C/C=C\c1ccc(C(=O)OC)s1
InChIInChI=1S/C23H31NO4S/c1-4-5-6-8-17(2)20(25)13-10-18-11-15-22(26)24(18)16-7-9-19-12-14-21(29-19)23(27)28-3/h7,9-10,12-14,17-18,20,22,25-26H,4,8,11,15-16H2,1-3H3/b9-7-,13-10+/t17?,18-,20+,22?/m0/s1
InChIKeyADDYWRYAHQOZNL-SQRHHSFESA-N
MW417.57 g/mol
LogP3.69
Rot. Bonds8

About methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate

methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate (PubChem CID 129111488) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate
PubChem CID129111488
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Namemethyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate
SMILESCCC#CCC(C)[C@H](O)/C=C/[C@H]1CCC(O)N1C/C=C\c1ccc(C(=O)OC)s1
InChIInChI=1S/C23H31NO4S/c1-4-5-6-8-17(2)20(25)13-10-18-11-15-22(26)24(18)16-7-9-19-12-14-21(29-19)23(27)28-3/h7,9-10,12-14,17-18,20,22,25-26H,4,8,11,15-16H2,1-3H3/b9-7-,13-10+/t17?,18-,20+,22?/m0/s1
InChIKeyADDYWRYAHQOZNL-SQRHHSFESA-N
XLogP3.69
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate (CID 129111488) is methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate is CCC#CCC(C)[C@H](O)/C=C/[C@H]1CCC(O)N1C/C=C\c1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate?
The InChIKey is ADDYWRYAHQOZNL-SQRHHSFESA-N. The full InChI is InChI=1S/C23H31NO4S/c1-4-5-6-8-17(2)20(25)13-10-18-11-15-22(26)24(18)16-7-9-19-12-14-21(29-19)23(27)28-3/h7,9-10,12-14,17-18,20,22,25-26H,4,8,11,15-16H2,1-3H3/b9-7-,13-10+/t17?,18-,20+,22?/m0/s1.
What are the key properties of methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate?
methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate has a molecular weight of 417.57 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate is sourced from PubChem (CID 129111488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).