(1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane

C12H18O2 — CID 70441617

IUPAC(1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC#CCO[C@H]1C[C@]2(C)CC[C@@]1(C)O2
InChIInChI=1S/C12H18O2/c1-4-5-8-13-10-9-11(2)6-7-12(10,3)14-11/h10H,6-9H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeyRDVUKLHKDRXNGF-SDDRHHMPSA-N
MW194.27 g/mol
LogP2.13
Rot. Bonds2

About (1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane

(1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 70441617) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID70441617
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC#CCO[C@H]1C[C@]2(C)CC[C@@]1(C)O2
InChIInChI=1S/C12H18O2/c1-4-5-8-13-10-9-11(2)6-7-12(10,3)14-11/h10H,6-9H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeyRDVUKLHKDRXNGF-SDDRHHMPSA-N
XLogP2.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane (CID 70441617) is (1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane is CC#CCO[C@H]1C[C@]2(C)CC[C@@]1(C)O2.
What is the InChIKey of (1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is RDVUKLHKDRXNGF-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-5-8-13-10-9-11(2)6-7-12(10,3)14-11/h10H,6-9H2,1-3H3/t10-,11-,12+/m0/s1.
What are the key properties of (1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 194.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-but-2-ynoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 70441617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).