(1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

C13H21NO9 — CID 71032624

IUPAC(1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O[C@H]3OC=C(O)C(O)C3O)CN21
InChIInChI=1S/C13H21NO9/c15-2-4-8(17)11(20)7-10(19)6(1-14(4)7)23-13-12(21)9(18)5(16)3-22-13/h3-4,6-13,15-21H,1-2H2/t4-,6-,7+,8+,9?,10+,11+,12?,13+/m0/s1
InChIKeyRLYHKENYMVRFSI-JRLWSQKSSA-N
MW335.31 g/mol
LogP-4.01
Rot. Bonds3

About (1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

(1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol (PubChem CID 71032624) has the molecular formula C13H21NO9 and a molecular weight of 335.31 g/mol. Its IUPAC name is (1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.

Molecular Properties

Compound Name(1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
PubChem CID71032624
Molecular FormulaC13H21NO9
Molecular Weight335.31 g/mol
Exact Mass335.12
IUPAC Name(1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O[C@H]3OC=C(O)C(O)C3O)CN21
InChIInChI=1S/C13H21NO9/c15-2-4-8(17)11(20)7-10(19)6(1-14(4)7)23-13-12(21)9(18)5(16)3-22-13/h3-4,6-13,15-21H,1-2H2/t4-,6-,7+,8+,9?,10+,11+,12?,13+/m0/s1
InChIKeyRLYHKENYMVRFSI-JRLWSQKSSA-N
XLogP-4.01
TPSA163.31 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.31
LogP ≤ 5-4.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The IUPAC name of (1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol (CID 71032624) is (1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.
What is the SMILES notation for (1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The canonical SMILES for (1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O[C@H]3OC=C(O)C(O)C3O)CN21.
What is the InChIKey of (1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The InChIKey is RLYHKENYMVRFSI-JRLWSQKSSA-N. The full InChI is InChI=1S/C13H21NO9/c15-2-4-8(17)11(20)7-10(19)6(1-14(4)7)23-13-12(21)9(18)5(16)3-22-13/h3-4,6-13,15-21H,1-2H2/t4-,6-,7+,8+,9?,10+,11+,12?,13+/m0/s1.
What are the key properties of (1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
(1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol has a molecular weight of 335.31 g/mol, XLogP of -4.01, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol is sourced from PubChem (CID 71032624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).