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

C23H37NO3 — CID 139585663

IUPAC(8S)-2-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one
SMILESCCCCCCCCCC=CCCCCC(=O)C1=C(O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C23H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25)21-22(26)19-16-15-18-24(19)23(21)27/h10-11,19,26H,2-9,12-18H2,1H3/t19-/m0/s1
InChIKeyVSRFLISPWPFUNO-IBGZPJMESA-N
MW375.55 g/mol
LogP5.63
Rot. Bonds14

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

(8S)-2-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one (PubChem CID 139585663) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is (8S)-2-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name(8S)-2-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one
PubChem CID139585663
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name(8S)-2-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one
SMILESCCCCCCCCCC=CCCCCC(=O)C1=C(O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C23H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25)21-22(26)19-16-15-18-24(19)23(21)27/h10-11,19,26H,2-9,12-18H2,1H3/t19-/m0/s1
InChIKeyVSRFLISPWPFUNO-IBGZPJMESA-N
XLogP5.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.55
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one?
The IUPAC name of (8S)-2-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one (CID 139585663) is (8S)-2-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one.
What is the SMILES notation for (8S)-2-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one?
The canonical SMILES for (8S)-2-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one is CCCCCCCCCC=CCCCCC(=O)C1=C(O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (8S)-2-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one?
The InChIKey is VSRFLISPWPFUNO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25)21-22(26)19-16-15-18-24(19)23(21)27/h10-11,19,26H,2-9,12-18H2,1H3/t19-/m0/s1.
What are the key properties of (8S)-2-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one?
(8S)-2-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one has a molecular weight of 375.55 g/mol, XLogP of 5.63, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-hexadec-6-enoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 139585663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).