(1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid

C11H14O3 — CID 130848083

IUPAC(1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid
SMILESO=C1CC=CC2CCC[C@@H](C(=O)O)[C@H]12
InChIInChI=1S/C11H14O3/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h2,4,7-8,10H,1,3,5-6H2,(H,13,14)/t7?,8-,10-/m1/s1
InChIKeyHJHOAUMVSLWHND-JDOFKEMOSA-N
MW194.23 g/mol
LogP1.63
Rot. Bonds1

About (1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid

(1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid (PubChem CID 130848083) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid
PubChem CID130848083
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid
SMILESO=C1CC=CC2CCC[C@@H](C(=O)O)[C@H]12
InChIInChI=1S/C11H14O3/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h2,4,7-8,10H,1,3,5-6H2,(H,13,14)/t7?,8-,10-/m1/s1
InChIKeyHJHOAUMVSLWHND-JDOFKEMOSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid?
The IUPAC name of (1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid (CID 130848083) is (1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid is O=C1CC=CC2CCC[C@@H](C(=O)O)[C@H]12.
What is the InChIKey of (1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid?
The InChIKey is HJHOAUMVSLWHND-JDOFKEMOSA-N. The full InChI is InChI=1S/C11H14O3/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h2,4,7-8,10H,1,3,5-6H2,(H,13,14)/t7?,8-,10-/m1/s1.
What are the key properties of (1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid?
(1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8aR)-8-oxo-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 130848083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).