4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate

C9H9O5- — CID 73135916

IUPAC4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESO=C([O-])C1C2CCC3(COC(=O)C13)O2
InChIInChI=1S/C9H10O5/c10-7(11)5-4-1-2-9(14-4)3-13-8(12)6(5)9/h4-6H,1-3H2,(H,10,11)/p-1
InChIKeyZTNJBIVXMUDZMQ-UHFFFAOYSA-M
MW197.17 g/mol
LogP-1.54
Rot. Bonds1

About 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate

4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 73135916) has the molecular formula C9H9O5- and a molecular weight of 197.17 g/mol. Its IUPAC name is 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID73135916
Molecular FormulaC9H9O5-
Molecular Weight197.17 g/mol
Exact Mass197.05
IUPAC Name4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESO=C([O-])C1C2CCC3(COC(=O)C13)O2
InChIInChI=1S/C9H10O5/c10-7(11)5-4-1-2-9(14-4)3-13-8(12)6(5)9/h4-6H,1-3H2,(H,10,11)/p-1
InChIKeyZTNJBIVXMUDZMQ-UHFFFAOYSA-M
XLogP-1.54
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-Methyl-5-oxo-4,10-dioxatricyclo[5.2.1.0~2,6~]dec-1-yl)methyl pivalate
CID 4135980
Methyl (6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.0~2,6~]dec-1-yl)methyl carbonate
CID 3600595
1,3-Dioxooctahydro-4,7-epoxy-2-benzofuran-5-carboxylic acid
CID 3080111
3,6-Endoxo-3-methylhexahydrophthalic anhydride
CID 238942
[(1S,2R,6S,7R,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-cyclohexylbutanoate
CID 44263953
Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzofuran-5-carboxylate
CID 3080109
1-(1,3-Dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 300432
4-Oxo-3,10-dioxatricyclo[5.2.1.0,1,5]decane-6-carboxylic acid
CID 3600597
(1,3-dioxohexahydro-4,7-epoxy-2-benzofuran-4(1H)-yl)methyl acetate
CID 297175
8-(Cyclohexyloxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 44297106
(3,5-Dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl acetate
CID 44297108
(1S*,2R*,3S*,4R*,5R*)-5-Tetradecyloxymethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride
CID 139085000

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 73135916) is 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate is O=C([O-])C1C2CCC3(COC(=O)C13)O2.
What is the InChIKey of 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is ZTNJBIVXMUDZMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O5/c10-7(11)5-4-1-2-9(14-4)3-13-8(12)6(5)9/h4-6H,1-3H2,(H,10,11)/p-1.
What are the key properties of 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate?
4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 197.17 g/mol, XLogP of -1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 73135916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).