(1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one

C11H16O4 — CID 131852441

IUPAC(1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one
SMILESCCO[C@]12CC[C@@H]3C[C@H]1C(=O)O[C@H]2C3O
InChIInChI=1S/C11H16O4/c1-2-14-11-4-3-6-5-7(11)10(13)15-9(11)8(6)12/h6-9,12H,2-5H2,1H3/t6-,7+,8?,9+,11-/m1/s1
InChIKeyVHDRCNNJMTVQGJ-OMBWHPNCSA-N
MW212.24 g/mol
LogP0.48
Rot. Bonds2

About (1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one

(1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one (PubChem CID 131852441) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one.

Molecular Properties

Compound Name(1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one
PubChem CID131852441
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one
SMILESCCO[C@]12CC[C@@H]3C[C@H]1C(=O)O[C@H]2C3O
InChIInChI=1S/C11H16O4/c1-2-14-11-4-3-6-5-7(11)10(13)15-9(11)8(6)12/h6-9,12H,2-5H2,1H3/t6-,7+,8?,9+,11-/m1/s1
InChIKeyVHDRCNNJMTVQGJ-OMBWHPNCSA-N
XLogP0.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one?
The IUPAC name of (1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one (CID 131852441) is (1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one.
What is the SMILES notation for (1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one?
The canonical SMILES for (1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one is CCO[C@]12CC[C@@H]3C[C@H]1C(=O)O[C@H]2C3O.
What is the InChIKey of (1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one?
The InChIKey is VHDRCNNJMTVQGJ-OMBWHPNCSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-14-11-4-3-6-5-7(11)10(13)15-9(11)8(6)12/h6-9,12H,2-5H2,1H3/t6-,7+,8?,9+,11-/m1/s1.
What are the key properties of (1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one?
(1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one has a molecular weight of 212.24 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7R)-7-ethoxy-2-hydroxy-4-oxatricyclo[4.3.1.03,7]decan-5-one is sourced from PubChem (CID 131852441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).