(1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane

C11H20O3 — CID 58049021

IUPAC(1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane
SMILESCC[C@@H]1O[C@@]2(C(C)OC)CO[C@@H]1[C@@H]2C
InChIInChI=1S/C11H20O3/c1-5-9-10-7(2)11(14-9,6-13-10)8(3)12-4/h7-10H,5-6H2,1-4H3/t7-,8?,9-,10+,11-/m0/s1
InChIKeyBMYGDOXRIZEXOX-GNOVLFSBSA-N
MW200.28 g/mol
LogP1.60
Rot. Bonds3

About (1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane

(1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane (PubChem CID 58049021) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane
PubChem CID58049021
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane
SMILESCC[C@@H]1O[C@@]2(C(C)OC)CO[C@@H]1[C@@H]2C
InChIInChI=1S/C11H20O3/c1-5-9-10-7(2)11(14-9,6-13-10)8(3)12-4/h7-10H,5-6H2,1-4H3/t7-,8?,9-,10+,11-/m0/s1
InChIKeyBMYGDOXRIZEXOX-GNOVLFSBSA-N
XLogP1.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane (CID 58049021) is (1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane is CC[C@@H]1O[C@@]2(C(C)OC)CO[C@@H]1[C@@H]2C.
What is the InChIKey of (1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane?
The InChIKey is BMYGDOXRIZEXOX-GNOVLFSBSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-9-10-7(2)11(14-9,6-13-10)8(3)12-4/h7-10H,5-6H2,1-4H3/t7-,8?,9-,10+,11-/m0/s1.
What are the key properties of (1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane?
(1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane has a molecular weight of 200.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7S)-3-ethyl-1-(1-methoxyethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 58049021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).