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

C15H22O6 — CID 139040009

IUPAC(1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
SMILESO.O=C(O)[C@@]12CCC[C@@](C(=O)O)(C1)C(C1CC1)(C1CC1)O2
InChIInChI=1S/C15H20O5.H2O/c16-11(17)13-6-1-7-14(8-13,12(18)19)20-15(13,9-2-3-9)10-4-5-10;/h9-10H,1-8H2,(H,16,17)(H,18,19);1H2/t13-,14+;/m0./s1
InChIKeyLPOVGUXXCQAEBM-LMRHVHIWSA-N
MW298.34 g/mol
LogP1.22
Rot. Bonds4

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

(1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate (PubChem CID 139040009) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate.

Molecular Properties

Compound Name(1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
PubChem CID139040009
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
SMILESO.O=C(O)[C@@]12CCC[C@@](C(=O)O)(C1)C(C1CC1)(C1CC1)O2
InChIInChI=1S/C15H20O5.H2O/c16-11(17)13-6-1-7-14(8-13,12(18)19)20-15(13,9-2-3-9)10-4-5-10;/h9-10H,1-8H2,(H,16,17)(H,18,19);1H2/t13-,14+;/m0./s1
InChIKeyLPOVGUXXCQAEBM-LMRHVHIWSA-N
XLogP1.22
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
CID 139040011
(1R,5R)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120343
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
(1S,5S)-7,7-dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 101237336
(1S,5S)-spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1,5-dicarboxylic acid
CID 101237337
(1S,5S)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 101237339
(1S,5S)-7,7-dimethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 101237340
(1S,5S)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 101237341

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate?
The IUPAC name of (1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate (CID 139040009) is (1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate.
What is the SMILES notation for (1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate?
The canonical SMILES for (1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate is O.O=C(O)[C@@]12CCC[C@@](C(=O)O)(C1)C(C1CC1)(C1CC1)O2.
What is the InChIKey of (1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate?
The InChIKey is LPOVGUXXCQAEBM-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H20O5.H2O/c16-11(17)13-6-1-7-14(8-13,12(18)19)20-15(13,9-2-3-9)10-4-5-10;/h9-10H,1-8H2,(H,16,17)(H,18,19);1H2/t13-,14+;/m0./s1.
What are the key properties of (1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate?
(1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate has a molecular weight of 298.34 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-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate is sourced from PubChem (CID 139040009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).