ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate

C22H39NO5 — CID 70527273

IUPACethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate
SMILESCCCCCCC(O)CCN1C(=O)CC2OC(CCCCC(=O)OCC)CC21
InChIInChI=1S/C22H39NO5/c1-3-5-6-7-10-17(24)13-14-23-19-15-18(28-20(19)16-21(23)25)11-8-9-12-22(26)27-4-2/h17-20,24H,3-16H2,1-2H3
InChIKeyLUQHASYOUSOWJW-UHFFFAOYSA-N
MW397.56 g/mol
LogP3.59
Rot. Bonds14

About ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate

ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate (PubChem CID 70527273) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate
PubChem CID70527273
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Nameethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate
SMILESCCCCCCC(O)CCN1C(=O)CC2OC(CCCCC(=O)OCC)CC21
InChIInChI=1S/C22H39NO5/c1-3-5-6-7-10-17(24)13-14-23-19-15-18(28-20(19)16-21(23)25)11-8-9-12-22(26)27-4-2/h17-20,24H,3-16H2,1-2H3
InChIKeyLUQHASYOUSOWJW-UHFFFAOYSA-N
XLogP3.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate?
The IUPAC name of ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate (CID 70527273) is ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate is CCCCCCC(O)CCN1C(=O)CC2OC(CCCCC(=O)OCC)CC21.
What is the InChIKey of ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate?
The InChIKey is LUQHASYOUSOWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5/c1-3-5-6-7-10-17(24)13-14-23-19-15-18(28-20(19)16-21(23)25)11-8-9-12-22(26)27-4-2/h17-20,24H,3-16H2,1-2H3.
What are the key properties of ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate?
ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate has a molecular weight of 397.56 g/mol, XLogP of 3.59, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate is sourced from PubChem (CID 70527273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).