(1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane

C12H18O4 — CID 134931302

IUPAC(1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@H]2COC[C@@H]1O2
InChIInChI=1S/C12H18O4/c1-3-5-14-11-9-7-13-8-10(16-9)12(11)15-6-4-2/h3-4,9-12H,1-2,5-8H2/t9-,10+,11-,12-/m1/s1
InChIKeyKDGOMUPDQCGDRT-WRWGMCAJSA-N
MW226.27 g/mol
LogP0.93
Rot. Bonds6

About (1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane

(1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane (PubChem CID 134931302) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane
PubChem CID134931302
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@H]2COC[C@@H]1O2
InChIInChI=1S/C12H18O4/c1-3-5-14-11-9-7-13-8-10(16-9)12(11)15-6-4-2/h3-4,9-12H,1-2,5-8H2/t9-,10+,11-,12-/m1/s1
InChIKeyKDGOMUPDQCGDRT-WRWGMCAJSA-N
XLogP0.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane (CID 134931302) is (1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane is C=CCO[C@H]1[C@H](OCC=C)[C@H]2COC[C@@H]1O2.
What is the InChIKey of (1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane?
The InChIKey is KDGOMUPDQCGDRT-WRWGMCAJSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-14-11-9-7-13-8-10(16-9)12(11)15-6-4-2/h3-4,9-12H,1-2,5-8H2/t9-,10+,11-,12-/m1/s1.
What are the key properties of (1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane?
(1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane has a molecular weight of 226.27 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R)-6,7-bis(prop-2-enoxy)-3,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 134931302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).