(1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C8H13NO5 — CID 134945357

IUPAC(1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1C[C@H](O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N12
InChIInChI=1S/C8H13NO5/c10-2-3-7(13)8(14)6-4(11)1-5(12)9(3)6/h3-4,6-8,10-11,13-14H,1-2H2/t3-,4+,6-,7-,8-/m1/s1
InChIKeyVSGPCFFJCYTHCY-YUEVFOICSA-N
MW203.19 g/mol
LogP-2.96
Rot. Bonds1

About (1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 134945357) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is (1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID134945357
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name(1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1C[C@H](O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N12
InChIInChI=1S/C8H13NO5/c10-2-3-7(13)8(14)6-4(11)1-5(12)9(3)6/h3-4,6-8,10-11,13-14H,1-2H2/t3-,4+,6-,7-,8-/m1/s1
InChIKeyVSGPCFFJCYTHCY-YUEVFOICSA-N
XLogP-2.96
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-2.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(10R)-10-[(3S,5R,6R,7R,8R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-1,10-dihydroxydecan-5-one
CID 9998578
1,2-Dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 44406623
(5S,6S,7S,8S)-5-[(1S)-1,2-dihydroxyethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 44424517
(10R)-10-[(3S,5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-1,10-dihydroxydecan-5-one
CID 101096882
(1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11066100
(5R,6R,7S,8R)-6,7-dihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24851479
(1R,2S)-1,2-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 101844101
(1R,2S,6R,8R)-1,2,6-trihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 102335278
(1S,2R,6R,7aS)-1,2,6-Trihydroxyhexahydro-1H-pyrrolizin-3-one
CID 139083129
6-Hydroxy-5-(hydroxymethyl)tetrahydro-1h-pyrrolizin-3(2h)-one
CID 139953818
(1S,7R,8S)-1,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10558872
1,2,6,7-Tetrahydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 67342442

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 134945357) is (1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is O=C1C[C@H](O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N12.
What is the InChIKey of (1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is VSGPCFFJCYTHCY-YUEVFOICSA-N. The full InChI is InChI=1S/C8H13NO5/c10-2-3-7(13)8(14)6-4(11)1-5(12)9(3)6/h3-4,6-8,10-11,13-14H,1-2H2/t3-,4+,6-,7-,8-/m1/s1.
What are the key properties of (1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 203.19 g/mol, XLogP of -2.96, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 134945357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).