(4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid

C11H16O3 — CID 12571488

IUPAC(4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid
SMILESO=C1CC[C@@H]2CCCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C11H16O3/c12-9-5-4-8-3-1-2-6-11(8,7-9)10(13)14/h8H,1-7H2,(H,13,14)/t8-,11+/m0/s1
InChIKeyOTVGQPSCFXKAIT-GZMMTYOYSA-N
MW196.25 g/mol
LogP2.00
Rot. Bonds1

About (4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid

(4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid (PubChem CID 12571488) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid
PubChem CID12571488
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid
SMILESO=C1CC[C@@H]2CCCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C11H16O3/c12-9-5-4-8-3-1-2-6-11(8,7-9)10(13)14/h8H,1-7H2,(H,13,14)/t8-,11+/m0/s1
InChIKeyOTVGQPSCFXKAIT-GZMMTYOYSA-N
XLogP2.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid?
The IUPAC name of (4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid (CID 12571488) is (4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid.
What is the SMILES notation for (4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid?
The canonical SMILES for (4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid is O=C1CC[C@@H]2CCCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid?
The InChIKey is OTVGQPSCFXKAIT-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H16O3/c12-9-5-4-8-3-1-2-6-11(8,7-9)10(13)14/h8H,1-7H2,(H,13,14)/t8-,11+/m0/s1.
What are the key properties of (4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid?
(4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid is sourced from PubChem (CID 12571488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).