(1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid

C17H24O5 — CID 139040008

IUPAC(1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid
SMILESO=C(O)[C@@]12CCC[C@@](C(=O)O)(C1)C1(O2)C2CCCC1CCC2
InChIInChI=1S/C17H24O5/c18-13(19)15-8-3-9-16(10-15,14(20)21)22-17(15)11-4-1-5-12(17)7-2-6-11/h11-12H,1-10H2,(H,18,19)(H,20,21)/t11?,12?,15-,16+,17?/m0/s1
InChIKeyRGTKNWFTWSXBQS-MTUQEVBFSA-N
MW308.37 g/mol
LogP2.82
Rot. Bonds2

About (1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid

(1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid (PubChem CID 139040008) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid
PubChem CID139040008
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid
SMILESO=C(O)[C@@]12CCC[C@@](C(=O)O)(C1)C1(O2)C2CCCC1CCC2
InChIInChI=1S/C17H24O5/c18-13(19)15-8-3-9-16(10-15,14(20)21)22-17(15)11-4-1-5-12(17)7-2-6-11/h11-12H,1-10H2,(H,18,19)(H,20,21)/t11?,12?,15-,16+,17?/m0/s1
InChIKeyRGTKNWFTWSXBQS-MTUQEVBFSA-N
XLogP2.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid
CID 139040007
(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,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid
CID 139120346
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

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid?
The IUPAC name of (1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid (CID 139040008) is (1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid.
What is the SMILES notation for (1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid?
The canonical SMILES for (1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid is O=C(O)[C@@]12CCC[C@@](C(=O)O)(C1)C1(O2)C2CCCC1CCC2.
What is the InChIKey of (1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid?
The InChIKey is RGTKNWFTWSXBQS-MTUQEVBFSA-N. The full InChI is InChI=1S/C17H24O5/c18-13(19)15-8-3-9-16(10-15,14(20)21)22-17(15)11-4-1-5-12(17)7-2-6-11/h11-12H,1-10H2,(H,18,19)(H,20,21)/t11?,12?,15-,16+,17?/m0/s1.
What are the key properties of (1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid?
(1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid has a molecular weight of 308.37 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid is sourced from PubChem (CID 139040008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).