methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate

C22H28O3S — CID 15929897

IUPACmethyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
SMILESCOC(=O)C(C)[C@@H]1CC[C@]2(C)C(=C(C)C(=O)C[C@H]2Sc2ccccc2)C1
InChIInChI=1S/C22H28O3S/c1-14(21(24)25-4)16-10-11-22(3)18(12-16)15(2)19(23)13-20(22)26-17-8-6-5-7-9-17/h5-9,14,16,20H,10-13H2,1-4H3/t14?,16-,20-,22-/m1/s1
InChIKeyIZQPJUSBCMIOGU-SKIBPDHRSA-N
MW372.53 g/mol
LogP5.05
Rot. Bonds4

About methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate

methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate (PubChem CID 15929897) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
PubChem CID15929897
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Namemethyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
SMILESCOC(=O)C(C)[C@@H]1CC[C@]2(C)C(=C(C)C(=O)C[C@H]2Sc2ccccc2)C1
InChIInChI=1S/C22H28O3S/c1-14(21(24)25-4)16-10-11-22(3)18(12-16)15(2)19(23)13-20(22)26-17-8-6-5-7-9-17/h5-9,14,16,20H,10-13H2,1-4H3/t14?,16-,20-,22-/m1/s1
InChIKeyIZQPJUSBCMIOGU-SKIBPDHRSA-N
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate with MolForge

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Related Compounds

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CID 12991775
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CID 122188956
3-(((3-Fluorophenyl)thio)methyl)-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 137554871
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Methyl 4-(4-fluorophenyl)sulfanyl-3-phenylbutanoate
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methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate
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Ethyl 2-{[(4-fluorophenyl)sulfanyl]-methyl}-5-methylcyclohexanecarboxylate
CID 86596146
2-[(1,2,4a,5-Tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-5-phenylsulfanyl-1,4-benzoquinone
CID 496856

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate?
The IUPAC name of methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate (CID 15929897) is methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate?
The canonical SMILES for methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate is COC(=O)C(C)[C@@H]1CC[C@]2(C)C(=C(C)C(=O)C[C@H]2Sc2ccccc2)C1.
What is the InChIKey of methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate?
The InChIKey is IZQPJUSBCMIOGU-SKIBPDHRSA-N. The full InChI is InChI=1S/C22H28O3S/c1-14(21(24)25-4)16-10-11-22(3)18(12-16)15(2)19(23)13-20(22)26-17-8-6-5-7-9-17/h5-9,14,16,20H,10-13H2,1-4H3/t14?,16-,20-,22-/m1/s1.
What are the key properties of methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate?
methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate has a molecular weight of 372.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 15929897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).