(1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid

C15H24O3 — CID 139590235

IUPAC(1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid
SMILESCC1=C[C@H]2[C@@H](CC1)[C@H](C(=O)O)CC[C@@H]2[C@H](C)CO
InChIInChI=1S/C15H24O3/c1-9-3-4-12-13(15(17)18)6-5-11(10(2)8-16)14(12)7-9/h7,10-14,16H,3-6,8H2,1-2H3,(H,17,18)/t10-,11-,12+,13-,14-/m1/s1
InChIKeyXJQKXTUWCXCVTK-RKQHYHRCSA-N
MW252.35 g/mol
LogP2.70
Rot. Bonds3

About (1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid

(1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid (PubChem CID 139590235) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid
PubChem CID139590235
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid
SMILESCC1=C[C@H]2[C@@H](CC1)[C@H](C(=O)O)CC[C@@H]2[C@H](C)CO
InChIInChI=1S/C15H24O3/c1-9-3-4-12-13(15(17)18)6-5-11(10(2)8-16)14(12)7-9/h7,10-14,16H,3-6,8H2,1-2H3,(H,17,18)/t10-,11-,12+,13-,14-/m1/s1
InChIKeyXJQKXTUWCXCVTK-RKQHYHRCSA-N
XLogP2.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic 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 (1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid (CID 139590235) is (1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid is CC1=C[C@H]2[C@@H](CC1)[C@H](C(=O)O)CC[C@@H]2[C@H](C)CO.
What is the InChIKey of (1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid?
The InChIKey is XJQKXTUWCXCVTK-RKQHYHRCSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-3-4-12-13(15(17)18)6-5-11(10(2)8-16)14(12)7-9/h7,10-14,16H,3-6,8H2,1-2H3,(H,17,18)/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid?
(1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 139590235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).