(8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one

C17H27NO3 — CID 139591487

IUPAC(8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one
SMILESCCCCCCCCCC(=O)C1=C(O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-11-14(19)15-16(20)13-10-9-12-18(13)17(15)21/h13,20H,2-12H2,1H3/t13-/m0/s1
InChIKeyWWOBFTFIJGHSQO-ZDUSSCGKSA-N
MW293.41 g/mol
LogP3.51
Rot. Bonds9

About (8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one

(8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one (PubChem CID 139591487) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name(8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one
PubChem CID139591487
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one
SMILESCCCCCCCCCC(=O)C1=C(O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-11-14(19)15-16(20)13-10-9-12-18(13)17(15)21/h13,20H,2-12H2,1H3/t13-/m0/s1
InChIKeyWWOBFTFIJGHSQO-ZDUSSCGKSA-N
XLogP3.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one?
The IUPAC name of (8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one (CID 139591487) is (8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one.
What is the SMILES notation for (8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one?
The canonical SMILES for (8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one is CCCCCCCCCC(=O)C1=C(O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one?
The InChIKey is WWOBFTFIJGHSQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-11-14(19)15-16(20)13-10-9-12-18(13)17(15)21/h13,20H,2-12H2,1H3/t13-/m0/s1.
What are the key properties of (8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one?
(8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one has a molecular weight of 293.41 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 139591487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).