(1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane

C8H10O — CID 11815345

IUPAC(1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane
SMILESC#C[C@@]12CCCC[C@@H]1O2
InChIInChI=1S/C8H10O/c1-2-8-6-4-3-5-7(8)9-8/h1,7H,3-6H2/t7-,8+/m0/s1
InChIKeyMSYOFCPQRPGYKA-JGVFFNPUSA-N
MW122.17 g/mol
LogP1.33
Rot. Bonds

About (1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane

(1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 11815345) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is (1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane
PubChem CID11815345
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name(1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane
SMILESC#C[C@@]12CCCC[C@@H]1O2
InChIInChI=1S/C8H10O/c1-2-8-6-4-3-5-7(8)9-8/h1,7H,3-6H2/t7-,8+/m0/s1
InChIKeyMSYOFCPQRPGYKA-JGVFFNPUSA-N
XLogP1.33
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane (CID 11815345) is (1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane is C#C[C@@]12CCCC[C@@H]1O2.
What is the InChIKey of (1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is MSYOFCPQRPGYKA-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H10O/c1-2-8-6-4-3-5-7(8)9-8/h1,7H,3-6H2/t7-,8+/m0/s1.
What are the key properties of (1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane?
(1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 122.17 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-ethynyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 11815345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).