(1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one

C9H14O4 — CID 71489706

IUPAC(1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESO=C1C[C@H]2C[C@H](C[C@H](CCO)O2)O1
InChIInChI=1S/C9H14O4/c10-2-1-6-3-7-4-8(12-6)5-9(11)13-7/h6-8,10H,1-5H2/t6-,7-,8+/m0/s1
InChIKeyXXBYQJRISMFORZ-BIIVOSGPSA-N
MW186.21 g/mol
LogP0.23
Rot. Bonds2

About (1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one

(1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 71489706) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID71489706
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESO=C1C[C@H]2C[C@H](C[C@H](CCO)O2)O1
InChIInChI=1S/C9H14O4/c10-2-1-6-3-7-4-8(12-6)5-9(11)13-7/h6-8,10H,1-5H2/t6-,7-,8+/m0/s1
InChIKeyXXBYQJRISMFORZ-BIIVOSGPSA-N
XLogP0.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 71489706) is (1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one is O=C1C[C@H]2C[C@H](C[C@H](CCO)O2)O1.
What is the InChIKey of (1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is XXBYQJRISMFORZ-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H14O4/c10-2-1-6-3-7-4-8(12-6)5-9(11)13-7/h6-8,10H,1-5H2/t6-,7-,8+/m0/s1.
What are the key properties of (1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 186.21 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 71489706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).