methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate

C23H31NO6 — CID 23818434

IUPACmethyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(C(=O)NC3CCCC3)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C23H31NO6/c1-28-23(27)17-10-8-16(9-11-17)18-14-20(22(26)24-19-6-2-3-7-19)30-21(15-18)29-13-5-4-12-25/h8-11,14,18-19,21,25H,2-7,12-13,15H2,1H3,(H,24,26)/t18-,21+/m1/s1
InChIKeyXRUCGBSGSJXOHG-NQIIRXRSSA-N
MW417.50 g/mol
LogP3.04
Rot. Bonds9

About methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 23818434) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID23818434
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Namemethyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(C(=O)NC3CCCC3)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C23H31NO6/c1-28-23(27)17-10-8-16(9-11-17)18-14-20(22(26)24-19-6-2-3-7-19)30-21(15-18)29-13-5-4-12-25/h8-11,14,18-19,21,25H,2-7,12-13,15H2,1H3,(H,24,26)/t18-,21+/m1/s1
InChIKeyXRUCGBSGSJXOHG-NQIIRXRSSA-N
XLogP3.04
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 23818434) is methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@@H]2C=C(C(=O)NC3CCCC3)O[C@H](OCCCCO)C2)cc1.
What is the InChIKey of methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is XRUCGBSGSJXOHG-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H31NO6/c1-28-23(27)17-10-8-16(9-11-17)18-14-20(22(26)24-19-6-2-3-7-19)30-21(15-18)29-13-5-4-12-25/h8-11,14,18-19,21,25H,2-7,12-13,15H2,1H3,(H,24,26)/t18-,21+/m1/s1.
What are the key properties of methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 417.50 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 23818434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).