(1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane

C9H12O — CID 131857036

IUPAC(1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane
SMILESC#C[C@]12O[C@H]1CCC[C@H]2C
InChIInChI=1S/C9H12O/c1-3-9-7(2)5-4-6-8(9)10-9/h1,7-8H,4-6H2,2H3/t7-,8+,9-/m1/s1
InChIKeyUPHNSGUFMPNWCQ-HRDYMLBCSA-N
MW136.19 g/mol
LogP1.58
Rot. Bonds

About (1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane

(1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 131857036) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID131857036
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane
SMILESC#C[C@]12O[C@H]1CCC[C@H]2C
InChIInChI=1S/C9H12O/c1-3-9-7(2)5-4-6-8(9)10-9/h1,7-8H,4-6H2,2H3/t7-,8+,9-/m1/s1
InChIKeyUPHNSGUFMPNWCQ-HRDYMLBCSA-N
XLogP1.58
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.58
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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Related Compounds

(9R)-7,7,13-trimethyl-6,8-dioxatricyclo[7.4.0.01,5]tridecane
CID 135037220
2-ethynyl-2,5-dimethyloxolane
CID 156644115
1,1,2,2,8,9,9-heptamethyl-4,5,6,6a,7,8-hexahydro-3aH-cyclopenta[d][1]benzofuran
CID 140708568
(1,2-dimethylcyclopentyl)-trimethylsilane
CID 175194717
1,7-diethynyltricyclo[4.1.0.02,7]heptane
CID 14662044
(2S,3S)-2-ethynyl-2,3-dimethyloxirane
CID 23262330
2,4-dimethyl-1-oxaspiro[2.5]octane
CID 45120446
1-amino-2,6-dimethylcyclohexan-1-ol
CID 176657357
4a,5-dimethyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one
CID 573565
1,2-dimethylspiro[bicyclo[4.1.0]heptane-7,1'-cyclopropane]
CID 163587019
(4S,5R,7S)-4,7-dimethyl-6-oxaspiro[4.5]decane
CID 102399716
4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59720798

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane (CID 131857036) is (1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane is C#C[C@]12O[C@H]1CCC[C@H]2C.
What is the InChIKey of (1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is UPHNSGUFMPNWCQ-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H12O/c1-3-9-7(2)5-4-6-8(9)10-9/h1,7-8H,4-6H2,2H3/t7-,8+,9-/m1/s1.
What are the key properties of (1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane?
(1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 136.19 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 131857036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).