(3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol

C8H15NO4 — CID 166975574

IUPAC(3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol
SMILESOCC1O[C@H]2CCN[C@H]2C(O)C1O
InChIInChI=1S/C8H15NO4/c10-3-5-7(11)8(12)6-4(13-5)1-2-9-6/h4-12H,1-3H2/t4-,5?,6+,7?,8?/m0/s1
InChIKeyAYEWYLDBUCBUGN-GRONODGRSA-N
MW189.21 g/mol
LogP-2.17
Rot. Bonds1

About (3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol

(3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol (PubChem CID 166975574) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol.

Molecular Properties

Compound Name(3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol
PubChem CID166975574
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol
SMILESOCC1O[C@H]2CCN[C@H]2C(O)C1O
InChIInChI=1S/C8H15NO4/c10-3-5-7(11)8(12)6-4(13-5)1-2-9-6/h4-12H,1-3H2/t4-,5?,6+,7?,8?/m0/s1
InChIKeyAYEWYLDBUCBUGN-GRONODGRSA-N
XLogP-2.17
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-2.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-3,6,7-triol
CID 74394391
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3aR,5R,6S,7S,7aS)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2,6,7-triol
CID 102475258
(3R)-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 134866326
6,7-dihydroxy-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-2-one
CID 3429273
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol?
The IUPAC name of (3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol (CID 166975574) is (3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol.
What is the SMILES notation for (3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol?
The canonical SMILES for (3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol is OCC1O[C@H]2CCN[C@H]2C(O)C1O.
What is the InChIKey of (3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol?
The InChIKey is AYEWYLDBUCBUGN-GRONODGRSA-N. The full InChI is InChI=1S/C8H15NO4/c10-3-5-7(11)8(12)6-4(13-5)1-2-9-6/h4-12H,1-3H2/t4-,5?,6+,7?,8?/m0/s1.
What are the key properties of (3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol?
(3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol has a molecular weight of 189.21 g/mol, XLogP of -2.17, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-(hydroxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole-6,7-diol is sourced from PubChem (CID 166975574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).