5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

C20H32O3 — CID 23786409

IUPAC5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(CC[C@]1(C)C2CCC=C(C=O)[C@]2(C)CC[C@H]1C)CC(=O)O
InChIInChI=1S/C20H32O3/c1-14(12-18(22)23)8-10-19(3)15(2)9-11-20(4)16(13-21)6-5-7-17(19)20/h6,13-15,17H,5,7-12H2,1-4H3,(H,22,23)/t14?,15-,17?,19+,20+/m1/s1
InChIKeyFATOHNIDRWSHBA-FVUCEDHYSA-N
MW320.47 g/mol
LogP4.86
Rot. Bonds6

About 5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 23786409) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID23786409
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(CC[C@]1(C)C2CCC=C(C=O)[C@]2(C)CC[C@H]1C)CC(=O)O
InChIInChI=1S/C20H32O3/c1-14(12-18(22)23)8-10-19(3)15(2)9-11-20(4)16(13-21)6-5-7-17(19)20/h6,13-15,17H,5,7-12H2,1-4H3,(H,22,23)/t14?,15-,17?,19+,20+/m1/s1
InChIKeyFATOHNIDRWSHBA-FVUCEDHYSA-N
XLogP4.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic 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 5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of 5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 23786409) is 5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for 5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for 5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CC(CC[C@]1(C)C2CCC=C(C=O)[C@]2(C)CC[C@H]1C)CC(=O)O.
What is the InChIKey of 5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is FATOHNIDRWSHBA-FVUCEDHYSA-N. The full InChI is InChI=1S/C20H32O3/c1-14(12-18(22)23)8-10-19(3)15(2)9-11-20(4)16(13-21)6-5-7-17(19)20/h6,13-15,17H,5,7-12H2,1-4H3,(H,22,23)/t14?,15-,17?,19+,20+/m1/s1.
What are the key properties of 5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 320.47 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 23786409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).