6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol

C9H10O2 — CID 162990334

IUPAC6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol
SMILESC[C@@H]1O[C@H]1C#CC#CCCO
InChIInChI=1S/C9H10O2/c1-8-9(11-8)6-4-2-3-5-7-10/h8-10H,5,7H2,1H3/t8-,9-/m0/s1
InChIKeyKWILSPRXWBUXIR-IUCAKERBSA-N
MW150.18 g/mol
LogP0.16
Rot. Bonds1

About 6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol

6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol (PubChem CID 162990334) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol.

Molecular Properties

Compound Name6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol
PubChem CID162990334
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol
SMILESC[C@@H]1O[C@H]1C#CC#CCCO
InChIInChI=1S/C9H10O2/c1-8-9(11-8)6-4-2-3-5-7-10/h8-10H,5,7H2,1H3/t8-,9-/m0/s1
InChIKeyKWILSPRXWBUXIR-IUCAKERBSA-N
XLogP0.16
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol?
The IUPAC name of 6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol (CID 162990334) is 6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol.
What is the SMILES notation for 6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol?
The canonical SMILES for 6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol is C[C@@H]1O[C@H]1C#CC#CCCO.
What is the InChIKey of 6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol?
The InChIKey is KWILSPRXWBUXIR-IUCAKERBSA-N. The full InChI is InChI=1S/C9H10O2/c1-8-9(11-8)6-4-2-3-5-7-10/h8-10H,5,7H2,1H3/t8-,9-/m0/s1.
What are the key properties of 6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol?
6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol has a molecular weight of 150.18 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3S)-3-methyloxiran-2-yl]hexa-3,5-diyn-1-ol is sourced from PubChem (CID 162990334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).