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

C11H21NO8 — CID 85079268

IUPAC2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1NCC(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C11H21NO8/c13-2-4-7(15)5(1-12-4)19-11-10(18)9(17)8(16)6(3-14)20-11/h4-18H,1-3H2
InChIKeyKCSBPSPWZAGWAF-UHFFFAOYSA-N
MW295.29 g/mol
LogP-4.50
Rot. Bonds4

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

2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 85079268) has the molecular formula C11H21NO8 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID85079268
Molecular FormulaC11H21NO8
Molecular Weight295.29 g/mol
Exact Mass295.13
IUPAC Name2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1NCC(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C11H21NO8/c13-2-4-7(15)5(1-12-4)19-11-10(18)9(17)8(16)6(3-14)20-11/h4-18H,1-3H2
InChIKeyKCSBPSPWZAGWAF-UHFFFAOYSA-N
XLogP-4.50
TPSA151.87 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.29
LogP ≤ 5-4.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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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
Sorbistins
CID 173742
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
(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
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
(2R,3R,4R,5S)-4,5-Dihydroxy-2-(hydroxymethyl)-3-piperidinyl alpha-D-glucopyranoside
CID 11324809

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 85079268) is 2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1NCC(OC2OC(CO)C(O)C(O)C2O)C1O.
What is the InChIKey of 2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KCSBPSPWZAGWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO8/c13-2-4-7(15)5(1-12-4)19-11-10(18)9(17)8(16)6(3-14)20-11/h4-18H,1-3H2.
What are the key properties of 2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 295.29 g/mol, XLogP of -4.50, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 85079268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).