3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid

C14H20O4 — CID 11357201

IUPAC3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
SMILESC[C@H]1C(=O)C=C2C[C@@H](O)CC[C@@H]2[C@H]1CCC(=O)O
InChIInChI=1S/C14H20O4/c1-8-11(4-5-14(17)18)12-3-2-10(15)6-9(12)7-13(8)16/h7-8,10-12,15H,2-6H2,1H3,(H,17,18)/t8-,10+,11+,12+/m1/s1
InChIKeyVKHRBGNIUZWZIQ-QTKMDUPCSA-N
MW252.31 g/mol
LogP1.77
Rot. Bonds3

About 3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid

3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid (PubChem CID 11357201) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
PubChem CID11357201
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
SMILESC[C@H]1C(=O)C=C2C[C@@H](O)CC[C@@H]2[C@H]1CCC(=O)O
InChIInChI=1S/C14H20O4/c1-8-11(4-5-14(17)18)12-3-2-10(15)6-9(12)7-13(8)16/h7-8,10-12,15H,2-6H2,1H3,(H,17,18)/t8-,10+,11+,12+/m1/s1
InChIKeyVKHRBGNIUZWZIQ-QTKMDUPCSA-N
XLogP1.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid (CID 11357201) is 3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid is C[C@H]1C(=O)C=C2C[C@@H](O)CC[C@@H]2[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The InChIKey is VKHRBGNIUZWZIQ-QTKMDUPCSA-N. The full InChI is InChI=1S/C14H20O4/c1-8-11(4-5-14(17)18)12-3-2-10(15)6-9(12)7-13(8)16/h7-8,10-12,15H,2-6H2,1H3,(H,17,18)/t8-,10+,11+,12+/m1/s1.
What are the key properties of 3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid?
3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 11357201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).