(1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C10H15NO3 — CID 71762936

IUPAC(1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC/C=C/[C@H]1CC(=O)N2C[C@H](O)[C@@H](O)[C@H]12
InChIInChI=1S/C10H15NO3/c1-2-3-6-4-8(13)11-5-7(12)10(14)9(6)11/h2-3,6-7,9-10,12,14H,4-5H2,1H3/b3-2+/t6-,7-,9-,10+/m0/s1
InChIKeyYDAKAVFWXZGNHE-IRXOEKPNSA-N
MW197.23 g/mol
LogP-0.49
Rot. Bonds1

About (1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 71762936) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID71762936
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC/C=C/[C@H]1CC(=O)N2C[C@H](O)[C@@H](O)[C@H]12
InChIInChI=1S/C10H15NO3/c1-2-3-6-4-8(13)11-5-7(12)10(14)9(6)11/h2-3,6-7,9-10,12,14H,4-5H2,1H3/b3-2+/t6-,7-,9-,10+/m0/s1
InChIKeyYDAKAVFWXZGNHE-IRXOEKPNSA-N
XLogP-0.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10997419
(6R,7S,8S)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11788504
7-Ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 73102187
(1R,7R,8S)-7-hydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 73442200
(6R,7S,8S)-6-hydroxy-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 101370513
(6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 131201889
(1R,2E,4R,9R,10E,12Z,14S,17R,19S,20R)-19-hydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
CID 132553078
(1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one
CID 132553079
(1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
CID 132553080

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 71762936) is (1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C/C=C/[C@H]1CC(=O)N2C[C@H](O)[C@@H](O)[C@H]12.
What is the InChIKey of (1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is YDAKAVFWXZGNHE-IRXOEKPNSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-3-6-4-8(13)11-5-7(12)10(14)9(6)11/h2-3,6-7,9-10,12,14H,4-5H2,1H3/b3-2+/t6-,7-,9-,10+/m0/s1.
What are the key properties of (1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 197.23 g/mol, XLogP of -0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 71762936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).