(1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

C9H17NO4 — CID 134861827

IUPAC(1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESC[C@H]1[C@H](O)[C@@H](O)[C@@H]2[C@@H](O)C[C@@H](CO)N21
InChIInChI=1S/C9H17NO4/c1-4-8(13)9(14)7-6(12)2-5(3-11)10(4)7/h4-9,11-14H,2-3H2,1H3/t4-,5-,6-,7-,8-,9-/m0/s1
InChIKeyRCZRMLJDLHPSLW-QKSJJKGVSA-N
MW203.24 g/mol
LogP-2.09
Rot. Bonds1

About (1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

(1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol (PubChem CID 134861827) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.

Molecular Properties

Compound Name(1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
PubChem CID134861827
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESC[C@H]1[C@H](O)[C@@H](O)[C@@H]2[C@@H](O)C[C@@H](CO)N21
InChIInChI=1S/C9H17NO4/c1-4-8(13)9(14)7-6(12)2-5(3-11)10(4)7/h4-9,11-14H,2-3H2,1H3/t4-,5-,6-,7-,8-,9-/m0/s1
InChIKeyRCZRMLJDLHPSLW-QKSJJKGVSA-N
XLogP-2.09
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-2.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol with MolForge

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Related Compounds

N-[[(1R,2S,3S,5S,7R)-1,2,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl]acetamide
CID 102220499
(1S,2S,3S,5R,6R,7S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol
CID 53494397
(1R,2R,3R,5R,7R,8R)-5-(3-hydroxybutyl)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11254004
(2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride
CID 71545444
(1R,2R,3S,5R,6R,7S,8R)-3,7-bis(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
CID 122218120
(1S,2S,3S,5R,6R,7R,8R)-5-(hydroxymethyl)-3-methyl-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 56930085
(1-ethyl-4,5-dimethylpyrrolidin-2-yl)methanol
CID 58067546
(3R,5R)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-ol
CID 59596527
actinium;5-(hydroxymethyl)-3-methylcyclohexane-1,2,4-triol
CID 59933789
(3S,5R)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol;hydrochloride
CID 133109107
(5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methanol
CID 13013227
ethane;(3R,5R)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol
CID 142979346

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The IUPAC name of (1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol (CID 134861827) is (1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.
What is the SMILES notation for (1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The canonical SMILES for (1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol is C[C@H]1[C@H](O)[C@@H](O)[C@@H]2[C@@H](O)C[C@@H](CO)N21.
What is the InChIKey of (1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The InChIKey is RCZRMLJDLHPSLW-QKSJJKGVSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-8(13)9(14)7-6(12)2-5(3-11)10(4)7/h4-9,11-14H,2-3H2,1H3/t4-,5-,6-,7-,8-,9-/m0/s1.
What are the key properties of (1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
(1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol has a molecular weight of 203.24 g/mol, XLogP of -2.09, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol is sourced from PubChem (CID 134861827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).