(2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid

C11H14O3 — CID 130777533

IUPAC(2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESO=C1C=C2CC[C@@H](C(=O)O)C[C@H]2CC1
InChIInChI=1S/C11H14O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h6-7,9H,1-5H2,(H,13,14)/t7-,9-/m1/s1
InChIKeyZQHRMRFVTLGQFC-VXNVDRBHSA-N
MW194.23 g/mol
LogP1.78
Rot. Bonds1

About (2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid

(2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid (PubChem CID 130777533) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid
PubChem CID130777533
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESO=C1C=C2CC[C@@H](C(=O)O)C[C@H]2CC1
InChIInChI=1S/C11H14O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h6-7,9H,1-5H2,(H,13,14)/t7-,9-/m1/s1
InChIKeyZQHRMRFVTLGQFC-VXNVDRBHSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of (2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid (CID 130777533) is (2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for (2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid is O=C1C=C2CC[C@@H](C(=O)O)C[C@H]2CC1.
What is the InChIKey of (2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is ZQHRMRFVTLGQFC-VXNVDRBHSA-N. The full InChI is InChI=1S/C11H14O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h6-7,9H,1-5H2,(H,13,14)/t7-,9-/m1/s1.
What are the key properties of (2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid?
(2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8aR)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 130777533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).