2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C12H23NO9 — CID 73030944

IUPAC2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1NC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C12H23NO9/c14-1-4-7(17)11(5(2-15)13-4)22-12-10(20)9(19)8(18)6(3-16)21-12/h4-20H,1-3H2
InChIKeyAZDBETUGBOOBRU-UHFFFAOYSA-N
MW325.31 g/mol
LogP-5.14
Rot. Bonds5

About 2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 73030944) has the molecular formula C12H23NO9 and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID73030944
Molecular FormulaC12H23NO9
Molecular Weight325.31 g/mol
Exact Mass325.14
IUPAC Name2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1NC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C12H23NO9/c14-1-4-7(17)11(5(2-15)13-4)22-12-10(20)9(19)8(18)6(3-16)21-12/h4-20H,1-3H2
InChIKeyAZDBETUGBOOBRU-UHFFFAOYSA-N
XLogP-5.14
TPSA172.10 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.31
LogP ≤ 5-5.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol
CID 457676
2-(((2R,3S,4R,5R,6S)-4,5-Dihydroxy-6-(((2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-YL)oxy)-2-(hydroxymethyl)oxan-3-YL)oxy)-6-methyloxane-3,4,5-triol, (2S,3R,4S,5S,6R)-
CID 9846130
2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin
CID 73038179
(2r,3r,4r,5r)-4-Hydroxy-2,5-Bis(Hydroxymethyl)pyrrolidin-3-Yl Alpha-D-Glucopyranoside
CID 10947328
(2R,3R,4R,5R)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 11233693
(2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 44559208
(2R,3R,4R,5R)-2-[4-[(2R,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 44559511
6-O-alpha-rhamnopyranosyl-DMJ
CID 44559758
Fagomine Glucoside
CID 354149
1,4-Dideoxy-1,4-imino-(2-o-beta-d-glucopyranosyl)-d-arabinitol
CID 9971719
4-O-beta-D-glucopyranosyl-fagomine
CID 21591966
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol
CID 70461665

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 73030944) is 2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1NC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O.
What is the InChIKey of 2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AZDBETUGBOOBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO9/c14-1-4-7(17)11(5(2-15)13-4)22-12-10(20)9(19)8(18)6(3-16)21-12/h4-20H,1-3H2.
What are the key properties of 2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 325.31 g/mol, XLogP of -5.14, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 73030944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).