(3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate

C8H10O5 — CID 123816316

IUPAC(3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate
SMILESCC(=O)OC1OC2CC1CC(=O)O2
InChIInChI=1S/C8H10O5/c1-4(9)11-8-5-2-6(10)12-7(3-5)13-8/h5,7-8H,2-3H2,1H3
InChIKeyFFBMLAIVXXVDNV-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.19
Rot. Bonds1

About (3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate

(3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate (PubChem CID 123816316) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is (3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate.

Molecular Properties

Compound Name(3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate
PubChem CID123816316
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name(3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate
SMILESCC(=O)OC1OC2CC1CC(=O)O2
InChIInChI=1S/C8H10O5/c1-4(9)11-8-5-2-6(10)12-7(3-5)13-8/h5,7-8H,2-3H2,1H3
InChIKeyFFBMLAIVXXVDNV-UHFFFAOYSA-N
XLogP0.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,7-Dioxabicyclo[3.2.1]octan-3-one
CID 91003451
(5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl) acetate
CID 123405200
ethyl 2-[(2R,3R)-2-ethoxyoxolan-3-yl]-2-fluoroacetate
CID 11550309
ethyl 2-[(2S,3R)-2-(2,2-dimethylpropoxy)oxolan-3-yl]-2-fluoroacetate
CID 11579798
Ethyl 2-(2-ethoxyoxolan-3-yl)-2-fluoroacetate
CID 12167702
Ethyl 2-[2-(2,2-dimethylpropoxy)oxolan-3-yl]-2-fluoroacetate
CID 12167703
ethyl 2-[(3R)-2-ethoxyoxolan-3-yl]-2-fluoroacetate
CID 102182166
ethyl 2-[(3R)-2-(2,2-dimethylpropoxy)oxolan-3-yl]-2-fluoroacetate
CID 102182167
Methyl 2-ethoxyoxane-4-carboxylate
CID 13787794
(6,6-Dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate
CID 13228610
(1R,4R,5S)-4-acetoxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-2-one
CID 13228611
Methyl 2-(2,5-dimethoxy-tetrahydrofuran-3-yl)acetate
CID 18380381

Frequently Asked Questions

What is the IUPAC name of (3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate?
The IUPAC name of (3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate (CID 123816316) is (3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate.
What is the SMILES notation for (3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate?
The canonical SMILES for (3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate is CC(=O)OC1OC2CC1CC(=O)O2.
What is the InChIKey of (3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate?
The InChIKey is FFBMLAIVXXVDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-4(9)11-8-5-2-6(10)12-7(3-5)13-8/h5,7-8H,2-3H2,1H3.
What are the key properties of (3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate?
(3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate has a molecular weight of 186.16 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl) acetate is sourced from PubChem (CID 123816316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).