(1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane

C12H22O5 — CID 102249104

IUPAC(1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCCO[C@@H]1[C@@H](OCC)[C@@H]2OC[C@@H](O2)[C@H]1OCC
InChIInChI=1S/C12H22O5/c1-4-13-9-8-7-16-12(17-8)11(15-6-3)10(9)14-5-2/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyDOFLJIJOEXKRSV-RMPHRYRLSA-N
MW246.30 g/mol
LogP0.96
Rot. Bonds6

About (1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane

(1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 102249104) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane
PubChem CID102249104
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCCO[C@@H]1[C@@H](OCC)[C@@H]2OC[C@@H](O2)[C@H]1OCC
InChIInChI=1S/C12H22O5/c1-4-13-9-8-7-16-12(17-8)11(15-6-3)10(9)14-5-2/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyDOFLJIJOEXKRSV-RMPHRYRLSA-N
XLogP0.96
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane (CID 102249104) is (1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane is CCO[C@@H]1[C@@H](OCC)[C@@H]2OC[C@@H](O2)[C@H]1OCC.
What is the InChIKey of (1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is DOFLJIJOEXKRSV-RMPHRYRLSA-N. The full InChI is InChI=1S/C12H22O5/c1-4-13-9-8-7-16-12(17-8)11(15-6-3)10(9)14-5-2/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane?
(1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 246.30 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R)-2,3,4-triethoxy-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 102249104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).