(2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid

C15H18O4 — CID 102231299

IUPAC(2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid
SMILESC[C@@H]1C(=O)C=CC2=CC(=O)[C@H]([C@@H](C)C(=O)O)C[C@@]21C
InChIInChI=1S/C15H18O4/c1-8(14(18)19)11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)17/h4-6,8-9,11H,7H2,1-3H3,(H,18,19)/t8-,9-,11+,15-/m1/s1
InChIKeyKPMUWCKKPUHCGG-LIEMUPCESA-N
MW262.31 g/mol
LogP2.00
Rot. Bonds2

About (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid

(2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid (PubChem CID 102231299) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid
PubChem CID102231299
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid
SMILESC[C@@H]1C(=O)C=CC2=CC(=O)[C@H]([C@@H](C)C(=O)O)C[C@@]21C
InChIInChI=1S/C15H18O4/c1-8(14(18)19)11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)17/h4-6,8-9,11H,7H2,1-3H3,(H,18,19)/t8-,9-,11+,15-/m1/s1
InChIKeyKPMUWCKKPUHCGG-LIEMUPCESA-N
XLogP2.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid (CID 102231299) is (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid is C[C@@H]1C(=O)C=CC2=CC(=O)[C@H]([C@@H](C)C(=O)O)C[C@@]21C.
What is the InChIKey of (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid?
The InChIKey is KPMUWCKKPUHCGG-LIEMUPCESA-N. The full InChI is InChI=1S/C15H18O4/c1-8(14(18)19)11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)17/h4-6,8-9,11H,7H2,1-3H3,(H,18,19)/t8-,9-,11+,15-/m1/s1.
What are the key properties of (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid?
(2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 102231299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).