(1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene

C9H10O2 — CID 25232484

IUPAC(1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC#CCO[C@H]1C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H10O2/c1-2-5-10-9-6-7-3-4-8(9)11-7/h1,3-4,7-9H,5-6H2/t7-,8+,9+/m1/s1
InChIKeyAQLQBWZWORVASE-VGMNWLOBSA-N
MW150.18 g/mol
LogP0.73
Rot. Bonds2

About (1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene

(1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 25232484) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is (1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID25232484
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name(1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC#CCO[C@H]1C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H10O2/c1-2-5-10-9-6-7-3-4-8(9)11-7/h1,3-4,7-9H,5-6H2/t7-,8+,9+/m1/s1
InChIKeyAQLQBWZWORVASE-VGMNWLOBSA-N
XLogP0.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6S,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 118862590
7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate
CID 87660491
(3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118862580
(3R,3aR,6R,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118862581
[(1R,2R,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanamine
CID 124552637
ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11159545
2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane
CID 71323072
2-methoxy-4-methyl-1-prop-2-ynoxycyclohexane
CID 144854044
5-[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 22618962
4-prop-2-enoxy-2-prop-2-ynoxy-6,8-dioxabicyclo[3.2.1]octane
CID 176657858
2-bromo-3-prop-2-ynoxy-1,2,3,4-tetrahydronaphthalene
CID 14469117
4-methyl-1-propan-2-yl-2-prop-2-ynoxycyclohexane
CID 73079157

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene (CID 25232484) is (1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene is C#CCO[C@H]1C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is AQLQBWZWORVASE-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H10O2/c1-2-5-10-9-6-7-3-4-8(9)11-7/h1,3-4,7-9H,5-6H2/t7-,8+,9+/m1/s1.
What are the key properties of (1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene?
(1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 150.18 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-5-prop-2-ynoxy-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 25232484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).