spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid

C13H18O6 — CID 101344638

IUPACspiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid
SMILESO=C(O)C12CCCC(C(=O)O)(C1)C1(CCOCC1)O2
InChIInChI=1S/C13H18O6/c14-9(15)11-2-1-3-12(8-11,10(16)17)19-13(11)4-6-18-7-5-13/h1-8H2,(H,14,15)(H,16,17)
InChIKeyPDCQPXXZZCUNBY-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.03
Rot. Bonds2

About spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid

spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid (PubChem CID 101344638) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid.

Molecular Properties

Compound Namespiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid
PubChem CID101344638
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namespiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid
SMILESO=C(O)C12CCCC(C(=O)O)(C1)C1(CCOCC1)O2
InChIInChI=1S/C13H18O6/c14-9(15)11-2-1-3-12(8-11,10(16)17)19-13(11)4-6-18-7-5-13/h1-8H2,(H,14,15)(H,16,17)
InChIKeyPDCQPXXZZCUNBY-UHFFFAOYSA-N
XLogP1.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R*, 5R*, 7S*)-4-ethyl-4,7-dihidroxy-7-hydroxymethyl-2-oxa-spiro[4.5]decan-1-one
CID 11658796
8-Hydroxy-5-(hydroxymethyl)-3,6-dioxatricyclo[6.3.1.01,5]dodecan-2-one
CID 91334120
5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclopentane]-1-carboxylic acid
CID 91440954
(1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
CID 139040009
(1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
CID 139040011
8-Hydroxy-5-hydroxymethyl-3,6-dioxatricyclo[6.3.1.0^1.5^]dodecan-2-one
CID 139059518
(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid
CID 139120347
(1R,5R,7R)-7-ethyl-5-(hydroxymethyl)-7-methyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120350
(1R,3S,4S,5S)-3-tert-butyl-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one
CID 59991343
8-Oxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid
CID 67784365
6-Oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid
CID 90219131
6-Oxabicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid
CID 90219213

Frequently Asked Questions

What is the IUPAC name of spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid?
The IUPAC name of spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid (CID 101344638) is spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid.
What is the SMILES notation for spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid?
The canonical SMILES for spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid is O=C(O)C12CCCC(C(=O)O)(C1)C1(CCOCC1)O2.
What is the InChIKey of spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid?
The InChIKey is PDCQPXXZZCUNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c14-9(15)11-2-1-3-12(8-11,10(16)17)19-13(11)4-6-18-7-5-13/h1-8H2,(H,14,15)(H,16,17).
What are the key properties of spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid?
spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid is sourced from PubChem (CID 101344638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).