[(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate

C20H24O3S — CID 70586004

IUPAC[(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)CCC2=C(CSc3ccccc3)C(=O)CCC21
InChIInChI=1S/C20H24O3S/c1-13-8-9-16-17(20(13)23-14(2)21)10-11-19(22)18(16)12-24-15-6-4-3-5-7-15/h3-7,13,17,20H,8-12H2,1-2H3/t13?,17?,20-/m1/s1
InChIKeyUAYLDQMJHZUCBV-RJGDCVCESA-N
MW344.48 g/mol
LogP4.42
Rot. Bonds4

About [(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate

[(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 70586004) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is [(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID70586004
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name[(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)CCC2=C(CSc3ccccc3)C(=O)CCC21
InChIInChI=1S/C20H24O3S/c1-13-8-9-16-17(20(13)23-14(2)21)10-11-19(22)18(16)12-24-15-6-4-3-5-7-15/h3-7,13,17,20H,8-12H2,1-2H3/t13?,17?,20-/m1/s1
InChIKeyUAYLDQMJHZUCBV-RJGDCVCESA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate 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)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate (CID 70586004) is [(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate is CC(=O)O[C@@H]1C(C)CCC2=C(CSc3ccccc3)C(=O)CCC21.
What is the InChIKey of [(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is UAYLDQMJHZUCBV-RJGDCVCESA-N. The full InChI is InChI=1S/C20H24O3S/c1-13-8-9-16-17(20(13)23-14(2)21)10-11-19(22)18(16)12-24-15-6-4-3-5-7-15/h3-7,13,17,20H,8-12H2,1-2H3/t13?,17?,20-/m1/s1.
What are the key properties of [(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate?
[(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 344.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 70586004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).