(6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate

C13H20O5 — CID 538512

IUPAC(6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate
SMILESCC(=O)OC1CCC2OC1CC(C)C2OC(C)=O
InChIInChI=1S/C13H20O5/c1-7-6-12-10(16-8(2)14)4-5-11(18-12)13(7)17-9(3)15/h7,10-13H,4-6H2,1-3H3
InChIKeyGQVSAMBGKPODRH-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.44
Rot. Bonds2

About (6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate

(6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate (PubChem CID 538512) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate
PubChem CID538512
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate
SMILESCC(=O)OC1CCC2OC1CC(C)C2OC(C)=O
InChIInChI=1S/C13H20O5/c1-7-6-12-10(16-8(2)14)4-5-11(18-12)13(7)17-9(3)15/h7,10-13H,4-6H2,1-3H3
InChIKeyGQVSAMBGKPODRH-UHFFFAOYSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-Oxabicyclo[3.3.1]nonane-2,6-diol, diacetate
CID 539274
[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate
CID 91063704
[(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate
CID 134975373
(1s*,2r*,3s*,4s*)-2,3,4-Triacetoxycyclooctan-1-ylmethyl acetate
CID 139060292
[(1R,2S,5R,6S)-6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl] acetate
CID 2202373
(5-Acetyloxy-3,4,6-trimethyloxan-2-yl)methyl acetate
CID 57829182
[(3S,4S,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate
CID 60055936
[(2S,4S)-4,5-diacetyloxy-6-tert-butyl-3-methyloxan-2-yl]methyl acetate
CID 71047799
[(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
CID 90194593
(3,5-Diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate
CID 90360008
2-(3,4-Diacetyloxy-6-ethyl-5-methyloxan-2-yl)ethyl acetate
CID 91012340
(3-Acetyloxy-2,6-diethyl-5-methyloxan-4-yl) acetate
CID 91079247

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate?
The IUPAC name of (6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate (CID 538512) is (6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate.
What is the SMILES notation for (6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate?
The canonical SMILES for (6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate is CC(=O)OC1CCC2OC1CC(C)C2OC(C)=O.
What is the InChIKey of (6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate?
The InChIKey is GQVSAMBGKPODRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-7-6-12-10(16-8(2)14)4-5-11(18-12)13(7)17-9(3)15/h7,10-13H,4-6H2,1-3H3.
What are the key properties of (6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate?
(6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate has a molecular weight of 256.30 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-7-methyl-9-oxabicyclo[3.3.1]nonan-2-yl) acetate is sourced from PubChem (CID 538512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).