[(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol

C10H8O2 — CID 70697828

IUPAC[(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol
SMILESCC#CC#CC#C[C@@H]1O[C@H]1CO
InChIInChI=1S/C10H8O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h9-11H,8H2,1H3/t9-,10-/m0/s1
InChIKeyDLTRTPLJAAMGPB-UWVGGRQHSA-N
MW160.17 g/mol
LogP-0.22
Rot. Bonds1

About [(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol

[(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol (PubChem CID 70697828) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is [(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol
PubChem CID70697828
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name[(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol
SMILESCC#CC#CC#C[C@@H]1O[C@H]1CO
InChIInChI=1S/C10H8O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h9-11H,8H2,1H3/t9-,10-/m0/s1
InChIKeyDLTRTPLJAAMGPB-UWVGGRQHSA-N
XLogP-0.22
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.22
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 [(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol (CID 70697828) is [(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol is CC#CC#CC#C[C@@H]1O[C@H]1CO.
What is the InChIKey of [(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol?
The InChIKey is DLTRTPLJAAMGPB-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H8O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h9-11H,8H2,1H3/t9-,10-/m0/s1.
What are the key properties of [(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol?
[(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol has a molecular weight of 160.17 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol is sourced from PubChem (CID 70697828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).