(6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol

C9H13NO2 — CID 118197640

IUPAC(6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol
SMILESC#C[C@@H]1[C@@H](O)[C@H](O)CNC12CC2
InChIInChI=1S/C9H13NO2/c1-2-6-8(12)7(11)5-10-9(6)3-4-9/h1,6-8,10-12H,3-5H2/t6-,7-,8-/m1/s1
InChIKeyWZAZBGHAPRDLFW-BWZBUEFSSA-N
MW167.21 g/mol
LogP-0.91
Rot. Bonds

About (6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol

(6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol (PubChem CID 118197640) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol.

Molecular Properties

Compound Name(6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol
PubChem CID118197640
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol
SMILESC#C[C@@H]1[C@@H](O)[C@H](O)CNC12CC2
InChIInChI=1S/C9H13NO2/c1-2-6-8(12)7(11)5-10-9(6)3-4-9/h1,6-8,10-12H,3-5H2/t6-,7-,8-/m1/s1
InChIKeyWZAZBGHAPRDLFW-BWZBUEFSSA-N
XLogP-0.91
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol?
The IUPAC name of (6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol (CID 118197640) is (6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol.
What is the SMILES notation for (6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol?
The canonical SMILES for (6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol is C#C[C@@H]1[C@@H](O)[C@H](O)CNC12CC2.
What is the InChIKey of (6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol?
The InChIKey is WZAZBGHAPRDLFW-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-6-8(12)7(11)5-10-9(6)3-4-9/h1,6-8,10-12H,3-5H2/t6-,7-,8-/m1/s1.
What are the key properties of (6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol?
(6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol has a molecular weight of 167.21 g/mol, XLogP of -0.91, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8S)-8-ethynyl-4-azaspiro[2.5]octane-6,7-diol is sourced from PubChem (CID 118197640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).