(1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate

C13H22O6 — CID 139040011

IUPAC(1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
SMILESCCC1(CC)O[C@]2(C(=O)O)CCC[C@@]1(C(=O)O)C2.O
InChIInChI=1S/C13H20O5.H2O/c1-3-13(4-2)11(9(14)15)6-5-7-12(8-11,18-13)10(16)17;/h3-8H2,1-2H3,(H,14,15)(H,16,17);1H2/t11-,12+;/m0./s1
InChIKeyRYMUEQGDVWAINP-ZVWHLABXSA-N
MW274.31 g/mol
LogP1.22
Rot. Bonds4

About (1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate

(1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate (PubChem CID 139040011) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate.

Molecular Properties

Compound Name(1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
PubChem CID139040011
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
SMILESCCC1(CC)O[C@]2(C(=O)O)CCC[C@@]1(C(=O)O)C2.O
InChIInChI=1S/C13H20O5.H2O/c1-3-13(4-2)11(9(14)15)6-5-7-12(8-11,18-13)10(16)17;/h3-8H2,1-2H3,(H,14,15)(H,16,17);1H2/t11-,12+;/m0./s1
InChIKeyRYMUEQGDVWAINP-ZVWHLABXSA-N
XLogP1.22
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate with MolForge

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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
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)-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
2,3,4,5-Tetrakis(2-acetyloxy-2-oxoethyl)oxolane-2,3,4,5-tetracarboxylic acid
CID 87285781
3,4-Dimethyl-7-oxabicyclo[2.2.1]heptane-1,3-dicarboxylic acid
CID 169721013
7,7-Dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 86216809
7,7-Di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 86216811
7,7-Diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 86216813
7,7-Dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 86216816
7,7-Dimethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 86216817

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate?
The IUPAC name of (1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate (CID 139040011) is (1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate.
What is the SMILES notation for (1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate?
The canonical SMILES for (1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate is CCC1(CC)O[C@]2(C(=O)O)CCC[C@@]1(C(=O)O)C2.O.
What is the InChIKey of (1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate?
The InChIKey is RYMUEQGDVWAINP-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H20O5.H2O/c1-3-13(4-2)11(9(14)15)6-5-7-12(8-11,18-13)10(16)17;/h3-8H2,1-2H3,(H,14,15)(H,16,17);1H2/t11-,12+;/m0./s1.
What are the key properties of (1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate?
(1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate has a molecular weight of 274.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate is sourced from PubChem (CID 139040011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).