(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

C12H23NO4 — CID 102154923

IUPAC(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESCC(C)(C)OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN21
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-6-7-10(15)11(16)9-8(14)4-5-13(7)9/h7-11,14-16H,4-6H2,1-3H3/t7-,8+,9-,10-,11-/m1/s1
InChIKeyUYBUACMDFGDURM-RCZSTQMZSA-N
MW245.32 g/mol
LogP-0.66
Rot. Bonds2

About (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol (PubChem CID 102154923) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.

Molecular Properties

Compound Name(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
PubChem CID102154923
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESCC(C)(C)OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN21
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-6-7-10(15)11(16)9-8(14)4-5-13(7)9/h7-11,14-16H,4-6H2,1-3H3/t7-,8+,9-,10-,11-/m1/s1
InChIKeyUYBUACMDFGDURM-RCZSTQMZSA-N
XLogP-0.66
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-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,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The IUPAC name of (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol (CID 102154923) is (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.
What is the SMILES notation for (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The canonical SMILES for (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol is CC(C)(C)OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN21.
What is the InChIKey of (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The InChIKey is UYBUACMDFGDURM-RCZSTQMZSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)17-6-7-10(15)11(16)9-8(14)4-5-13(7)9/h7-11,14-16H,4-6H2,1-3H3/t7-,8+,9-,10-,11-/m1/s1.
What are the key properties of (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol has a molecular weight of 245.32 g/mol, XLogP of -0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol is sourced from PubChem (CID 102154923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).