(9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate

C10H14O6 — CID 139585011

IUPAC(9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate
SMILESCC(=O)OC1C(C)OC2CC(=O)OC1C2O
InChIInChI=1S/C10H14O6/c1-4-9(15-5(2)11)10-8(13)6(14-4)3-7(12)16-10/h4,6,8-10,13H,3H2,1-2H3
InChIKeyIYYGYDUPFWYXQG-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.62
Rot. Bonds1

About (9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate

(9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate (PubChem CID 139585011) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is (9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate.

Molecular Properties

Compound Name(9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate
PubChem CID139585011
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name(9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate
SMILESCC(=O)OC1C(C)OC2CC(=O)OC1C2O
InChIInChI=1S/C10H14O6/c1-4-9(15-5(2)11)10-8(13)6(14-4)3-7(12)16-10/h4,6,8-10,13H,3H2,1-2H3
InChIKeyIYYGYDUPFWYXQG-UHFFFAOYSA-N
XLogP-0.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate?
The IUPAC name of (9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate (CID 139585011) is (9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate.
What is the SMILES notation for (9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate?
The canonical SMILES for (9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate is CC(=O)OC1C(C)OC2CC(=O)OC1C2O.
What is the InChIKey of (9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate?
The InChIKey is IYYGYDUPFWYXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-4-9(15-5(2)11)10-8(13)6(14-4)3-7(12)16-10/h4,6,8-10,13H,3H2,1-2H3.
What are the key properties of (9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate?
(9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate has a molecular weight of 230.22 g/mol, XLogP of -0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-3-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl) acetate is sourced from PubChem (CID 139585011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).