(1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid

C15H24O5 — CID 101237336

IUPAC(1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
SMILESCCCC1(CCC)O[C@@]2(C(=O)O)CCC[C@]1(C(=O)O)C2
InChIInChI=1S/C15H24O5/c1-3-6-15(7-4-2)13(11(16)17)8-5-9-14(10-13,20-15)12(18)19/h3-10H2,1-2H3,(H,16,17)(H,18,19)/t13-,14+/m1/s1
InChIKeyODMZJCLGCSTSAL-KGLIPLIRSA-N
MW284.35 g/mol
LogP2.82
Rot. Bonds6

About (1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid

(1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid (PubChem CID 101237336) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
PubChem CID101237336
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
SMILESCCCC1(CCC)O[C@@]2(C(=O)O)CCC[C@]1(C(=O)O)C2
InChIInChI=1S/C15H24O5/c1-3-6-15(7-4-2)13(11(16)17)8-5-9-14(10-13,20-15)12(18)19/h3-10H2,1-2H3,(H,16,17)(H,18,19)/t13-,14+/m1/s1
InChIKeyODMZJCLGCSTSAL-KGLIPLIRSA-N
XLogP2.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
CID 139040011
(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

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid?
The IUPAC name of (1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid (CID 101237336) is (1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid.
What is the SMILES notation for (1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid?
The canonical SMILES for (1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid is CCCC1(CCC)O[C@@]2(C(=O)O)CCC[C@]1(C(=O)O)C2.
What is the InChIKey of (1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid?
The InChIKey is ODMZJCLGCSTSAL-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H24O5/c1-3-6-15(7-4-2)13(11(16)17)8-5-9-14(10-13,20-15)12(18)19/h3-10H2,1-2H3,(H,16,17)(H,18,19)/t13-,14+/m1/s1.
What are the key properties of (1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid?
(1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid has a molecular weight of 284.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid is sourced from PubChem (CID 101237336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).