(1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol

C10H19NO3 — CID 163672637

IUPAC(1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol
SMILESCC1[C@H](O)[C@H](CO)N2CC[C@H](O)C12C
InChIInChI=1S/C10H19NO3/c1-6-9(14)7(5-12)11-4-3-8(13)10(6,11)2/h6-9,12-14H,3-5H2,1-2H3/t6?,7-,8-,9-,10?/m0/s1
InChIKeyJDXHGWHHSXOJHX-PXUVEQOBSA-N
MW201.27 g/mol
LogP-0.82
Rot. Bonds1

About (1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol

(1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol (PubChem CID 163672637) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol.

Molecular Properties

Compound Name(1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol
PubChem CID163672637
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol
SMILESCC1[C@H](O)[C@H](CO)N2CC[C@H](O)C12C
InChIInChI=1S/C10H19NO3/c1-6-9(14)7(5-12)11-4-3-8(13)10(6,11)2/h6-9,12-14H,3-5H2,1-2H3/t6?,7-,8-,9-,10?/m0/s1
InChIKeyJDXHGWHHSXOJHX-PXUVEQOBSA-N
XLogP-0.82
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol?
The IUPAC name of (1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol (CID 163672637) is (1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol.
What is the SMILES notation for (1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol?
The canonical SMILES for (1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol is CC1[C@H](O)[C@H](CO)N2CC[C@H](O)C12C.
What is the InChIKey of (1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol?
The InChIKey is JDXHGWHHSXOJHX-PXUVEQOBSA-N. The full InChI is InChI=1S/C10H19NO3/c1-6-9(14)7(5-12)11-4-3-8(13)10(6,11)2/h6-9,12-14H,3-5H2,1-2H3/t6?,7-,8-,9-,10?/m0/s1.
What are the key properties of (1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol?
(1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol has a molecular weight of 201.27 g/mol, XLogP of -0.82, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-(hydroxymethyl)-7,8-dimethyl-1,2,3,5,6,7-hexahydropyrrolizine-1,6-diol is sourced from PubChem (CID 163672637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).