(1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one

C16H27NO3 — CID 102231274

IUPAC(1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one
SMILESC/C=C/CCCC[C@@]1(O)[C@H](C)C(=O)N2CCC[C@@]21CO
InChIInChI=1S/C16H27NO3/c1-3-4-5-6-7-10-16(20)13(2)14(19)17-11-8-9-15(16,17)12-18/h3-4,13,18,20H,5-12H2,1-2H3/b4-3+/t13-,15+,16-/m1/s1
InChIKeyXEJNHBMJNYJKBH-UBPNVYNFSA-N
MW281.40 g/mol
LogP1.86
Rot. Bonds6

About (1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one

(1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one (PubChem CID 102231274) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one
PubChem CID102231274
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one
SMILESC/C=C/CCCC[C@@]1(O)[C@H](C)C(=O)N2CCC[C@@]21CO
InChIInChI=1S/C16H27NO3/c1-3-4-5-6-7-10-16(20)13(2)14(19)17-11-8-9-15(16,17)12-18/h3-4,13,18,20H,5-12H2,1-2H3/b4-3+/t13-,15+,16-/m1/s1
InChIKeyXEJNHBMJNYJKBH-UBPNVYNFSA-N
XLogP1.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one?
The IUPAC name of (1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one (CID 102231274) is (1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one.
What is the SMILES notation for (1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one?
The canonical SMILES for (1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one is C/C=C/CCCC[C@@]1(O)[C@H](C)C(=O)N2CCC[C@@]21CO.
What is the InChIKey of (1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one?
The InChIKey is XEJNHBMJNYJKBH-UBPNVYNFSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-16(20)13(2)14(19)17-11-8-9-15(16,17)12-18/h3-4,13,18,20H,5-12H2,1-2H3/b4-3+/t13-,15+,16-/m1/s1.
What are the key properties of (1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one?
(1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one has a molecular weight of 281.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 102231274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).