methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

C22H29NO4S — CID 86296571

IUPACmethyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C22H29NO4S/c1-4-5-7-16(2)19(24)12-9-17-10-14-21(25)23(17)15-6-8-18-11-13-20(28-18)22(26)27-3/h9,11-13,16-17,19,24H,6-8,10,14-15H2,1-3H3/b12-9+/t16-,17+,19-/m1/s1
InChIKeyPXCRHKVONMQIAW-KSHJQNSNSA-N
MW403.54 g/mol
LogP3.42
Rot. Bonds9

About methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 86296571) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
PubChem CID86296571
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Namemethyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C22H29NO4S/c1-4-5-7-16(2)19(24)12-9-17-10-14-21(25)23(17)15-6-8-18-11-13-20(28-18)22(26)27-3/h9,11-13,16-17,19,24H,6-8,10,14-15H2,1-3H3/b12-9+/t16-,17+,19-/m1/s1
InChIKeyPXCRHKVONMQIAW-KSHJQNSNSA-N
XLogP3.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of 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) is methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is PXCRHKVONMQIAW-KSHJQNSNSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-4-5-7-16(2)19(24)12-9-17-10-14-21(25)23(17)15-6-8-18-11-13-20(28-18)22(26)27-3/h9,11-13,16-17,19,24H,6-8,10,14-15H2,1-3H3/b12-9+/t16-,17+,19-/m1/s1.
What are the key properties of methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 403.54 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 86296571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).