(2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid

C15H26O3 — CID 10587072

IUPAC(2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid
SMILESC[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)[C@H]2CC(C)(O)CC[C@H]21
InChIInChI=1S/C15H26O3/c1-9-4-5-12(10(2)14(16)17)13-8-15(3,18)7-6-11(9)13/h9-13,18H,4-8H2,1-3H3,(H,16,17)/t9-,10-,11+,12+,13+,15?/m1/s1
InChIKeyHSOPBTCGSYKCGY-SHSNEVMNSA-N
MW254.37 g/mol
LogP2.92
Rot. Bonds2

About (2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid

(2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid (PubChem CID 10587072) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid
PubChem CID10587072
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid
SMILESC[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)[C@H]2CC(C)(O)CC[C@H]21
InChIInChI=1S/C15H26O3/c1-9-4-5-12(10(2)14(16)17)13-8-15(3,18)7-6-11(9)13/h9-13,18H,4-8H2,1-3H3,(H,16,17)/t9-,10-,11+,12+,13+,15?/m1/s1
InChIKeyHSOPBTCGSYKCGY-SHSNEVMNSA-N
XLogP2.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-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 (2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid (CID 10587072) is (2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid is C[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)[C@H]2CC(C)(O)CC[C@H]21.
What is the InChIKey of (2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid?
The InChIKey is HSOPBTCGSYKCGY-SHSNEVMNSA-N. The full InChI is InChI=1S/C15H26O3/c1-9-4-5-12(10(2)14(16)17)13-8-15(3,18)7-6-11(9)13/h9-13,18H,4-8H2,1-3H3,(H,16,17)/t9-,10-,11+,12+,13+,15?/m1/s1.
What are the key properties of (2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid?
(2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid has a molecular weight of 254.37 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 10587072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).