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

C34H48O10 — CID 139040007

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.O=C(O)[C@@]12CCC[C@@](C(=O)O)(C1)C1(O2)C2CCCC1CCC2
InChIInChI=1S/2C17H24O5/c2*18-13(19)15-8-3-9-16(10-15,14(20)21)22-17(15)11-4-1-5-12(17)7-2-6-11/h2*11-12H,1-10H2,(H,18,19)(H,20,21)/t2*11?,12?,15-,16+,17?/m00/s1
InChIKeyNJVODVZJGFJVSW-LFBATCHISA-N
MW616.75 g/mol
LogP5.65
Rot. Bonds4

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 139040007) has the molecular formula C34H48O10 and a molecular weight of 616.75 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 CID139040007
Molecular FormulaC34H48O10
Molecular Weight616.75 g/mol
Exact Mass616.32
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.O=C(O)[C@@]12CCC[C@@](C(=O)O)(C1)C1(O2)C2CCCC1CCC2
InChIInChI=1S/2C17H24O5/c2*18-13(19)15-8-3-9-16(10-15,14(20)21)22-17(15)11-4-1-5-12(17)7-2-6-11/h2*11-12H,1-10H2,(H,18,19)(H,20,21)/t2*11?,12?,15-,16+,17?/m00/s1
InChIKeyNJVODVZJGFJVSW-LFBATCHISA-N
XLogP5.65
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid
CID 139120334
(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate
CID 139120337
Spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid
CID 101344639
(1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid
CID 139040008
(1S,5S)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid
CID 177508668

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 139040007) 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.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 NJVODVZJGFJVSW-LFBATCHISA-N. The full InChI is InChI=1S/2C17H24O5/c2*18-13(19)15-8-3-9-16(10-15,14(20)21)22-17(15)11-4-1-5-12(17)7-2-6-11/h2*11-12H,1-10H2,(H,18,19)(H,20,21)/t2*11?,12?,15-,16+,17?/m00/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 616.75 g/mol, XLogP of 5.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 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 139040007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).