(1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene

C10H16O3 — CID 11805420

IUPAC(1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCOC[C@@H]1[C@H](COC)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H16O3/c1-11-5-7-8(6-12-2)10-4-3-9(7)13-10/h3-4,7-10H,5-6H2,1-2H3/t7-,8+,9+,10-
InChIKeyRYOKNWWJAGXJSG-FIRGSJFUSA-N
MW184.23 g/mol
LogP0.85
Rot. Bonds4

About (1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene

(1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 11805420) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID11805420
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCOC[C@@H]1[C@H](COC)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H16O3/c1-11-5-7-8(6-12-2)10-4-3-9(7)13-10/h3-4,7-10H,5-6H2,1-2H3/t7-,8+,9+,10-
InChIKeyRYOKNWWJAGXJSG-FIRGSJFUSA-N
XLogP0.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 11805420) is (1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene is COC[C@@H]1[C@H](COC)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is RYOKNWWJAGXJSG-FIRGSJFUSA-N. The full InChI is InChI=1S/C10H16O3/c1-11-5-7-8(6-12-2)10-4-3-9(7)13-10/h3-4,7-10H,5-6H2,1-2H3/t7-,8+,9+,10-.
What are the key properties of (1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
(1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 184.23 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 11805420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).