5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate

C9H14O4 — CID 54401844

IUPAC5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate
SMILESCC(=O)OCC1COC2(CCC2)O1
InChIInChI=1S/C9H14O4/c1-7(10)11-5-8-6-12-9(13-8)3-2-4-9/h8H,2-6H2,1H3
InChIKeyVNYSNYFYNZDWMB-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.85
Rot. Bonds2

About 5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate

5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate (PubChem CID 54401844) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate.

Molecular Properties

Compound Name5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate
PubChem CID54401844
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate
SMILESCC(=O)OCC1COC2(CCC2)O1
InChIInChI=1S/C9H14O4/c1-7(10)11-5-8-6-12-9(13-8)3-2-4-9/h8H,2-6H2,1H3
InChIKeyVNYSNYFYNZDWMB-UHFFFAOYSA-N
XLogP0.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate
CID 70345811
1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123956251
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethyl]amino]acetate
CID 132839018
1,4-dioxaspiro[4.5]decan-3-ylmethyl methanesulfonate
CID 22601517
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 1-methylcyclohexane-1-carboxylate
CID 54127614
2-[(4R)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 57485207
(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
bis[(7,7,8,9,9-pentamethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl] carbonate
CID 54042397
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 67891232
[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 90339201

Frequently Asked Questions

What is the IUPAC name of 5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate?
The IUPAC name of 5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate (CID 54401844) is 5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate.
What is the SMILES notation for 5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate?
The canonical SMILES for 5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate is CC(=O)OCC1COC2(CCC2)O1.
What is the InChIKey of 5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate?
The InChIKey is VNYSNYFYNZDWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-7(10)11-5-8-6-12-9(13-8)3-2-4-9/h8H,2-6H2,1H3.
What are the key properties of 5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate?
5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate has a molecular weight of 186.21 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate is sourced from PubChem (CID 54401844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).