2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid

C12H16O3 — CID 139072688

IUPAC2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CCC2=CC(=O)CC[C@H]2C1
InChIInChI=1S/C12H16O3/c13-11-4-3-9-5-8(6-12(14)15)1-2-10(9)7-11/h7-9H,1-6H2,(H,14,15)/t8-,9-/m0/s1
InChIKeyTYJIKMVTHGTDRU-IUCAKERBSA-N
MW208.26 g/mol
LogP2.17
Rot. Bonds2

About 2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid

2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid (PubChem CID 139072688) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid
PubChem CID139072688
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CCC2=CC(=O)CC[C@H]2C1
InChIInChI=1S/C12H16O3/c13-11-4-3-9-5-8(6-12(14)15)1-2-10(9)7-11/h7-9H,1-6H2,(H,14,15)/t8-,9-/m0/s1
InChIKeyTYJIKMVTHGTDRU-IUCAKERBSA-N
XLogP2.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid (CID 139072688) is 2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid is O=C(O)C[C@H]1CCC2=CC(=O)CC[C@H]2C1.
What is the InChIKey of 2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid?
The InChIKey is TYJIKMVTHGTDRU-IUCAKERBSA-N. The full InChI is InChI=1S/C12H16O3/c13-11-4-3-9-5-8(6-12(14)15)1-2-10(9)7-11/h7-9H,1-6H2,(H,14,15)/t8-,9-/m0/s1.
What are the key properties of 2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid?
2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid has a molecular weight of 208.26 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid is sourced from PubChem (CID 139072688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).