(1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid

C13H14O4 — CID 59071615

IUPAC(1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid
SMILESC[C@@H]1C=C[C@H](C)[C@@H]2C(=O)C=CC(=O)[C@]12C(=O)O
InChIInChI=1S/C13H14O4/c1-7-3-4-8(2)13(12(16)17)10(15)6-5-9(14)11(7)13/h3-8,11H,1-2H3,(H,16,17)/t7-,8+,11+,13+/m0/s1
InChIKeyPSWAXIYXVRLUCH-FTZASZFUSA-N
MW234.25 g/mol
LogP1.22
Rot. Bonds1

About (1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid

(1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid (PubChem CID 59071615) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid
PubChem CID59071615
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid
SMILESC[C@@H]1C=C[C@H](C)[C@@H]2C(=O)C=CC(=O)[C@]12C(=O)O
InChIInChI=1S/C13H14O4/c1-7-3-4-8(2)13(12(16)17)10(15)6-5-9(14)11(7)13/h3-8,11H,1-2H3,(H,16,17)/t7-,8+,11+,13+/m0/s1
InChIKeyPSWAXIYXVRLUCH-FTZASZFUSA-N
XLogP1.22
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid?
The IUPAC name of (1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid (CID 59071615) is (1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid.
What is the SMILES notation for (1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid?
The canonical SMILES for (1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid is C[C@@H]1C=C[C@H](C)[C@@H]2C(=O)C=CC(=O)[C@]12C(=O)O.
What is the InChIKey of (1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid?
The InChIKey is PSWAXIYXVRLUCH-FTZASZFUSA-N. The full InChI is InChI=1S/C13H14O4/c1-7-3-4-8(2)13(12(16)17)10(15)6-5-9(14)11(7)13/h3-8,11H,1-2H3,(H,16,17)/t7-,8+,11+,13+/m0/s1.
What are the key properties of (1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid?
(1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aS,8aS)-1,4-dimethyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carboxylic acid is sourced from PubChem (CID 59071615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).