methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate

C22H30O3S — CID 11132517

IUPACmethyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)C(=C(C)[C@@H](O)C[C@H]2Sc2ccccc2)C1
InChIInChI=1S/C22H30O3S/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/h5-9,14,16,19-20,23H,10-13H2,1-4H3/t14-,16+,19-,20+,22+/m0/s1
InChIKeyHSQWGPMIPCZARO-USOGFMSHSA-N
MW374.55 g/mol
LogP4.84
Rot. Bonds4

About methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate

methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate (PubChem CID 11132517) has the molecular formula C22H30O3S and a molecular weight of 374.55 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate
PubChem CID11132517
Molecular FormulaC22H30O3S
Molecular Weight374.55 g/mol
Exact Mass374.19
IUPAC Namemethyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)C(=C(C)[C@@H](O)C[C@H]2Sc2ccccc2)C1
InChIInChI=1S/C22H30O3S/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/h5-9,14,16,19-20,23H,10-13H2,1-4H3/t14-,16+,19-,20+,22+/m0/s1
InChIKeyHSQWGPMIPCZARO-USOGFMSHSA-N
XLogP4.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate with MolForge

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Related Compounds

(3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione
CID 135033188
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
5,8a-Dimethyl-3-((phenylthio)methyl)-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 14565072
methyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 101949358
ethyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 101949359
tert-butyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 101949361
ethyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 134918872
tert-butyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 134918873
methyl (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 134918964
methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate
CID 135030633
(3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione
CID 135033242
3-Hydroxy-3-phenyl-2-phenylsulfanyl-propionic acid methyl ester
CID 12256080

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate (CID 11132517) is methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)C(=C(C)[C@@H](O)C[C@H]2Sc2ccccc2)C1.
What is the InChIKey of methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate?
The InChIKey is HSQWGPMIPCZARO-USOGFMSHSA-N. The full InChI is InChI=1S/C22H30O3S/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/h5-9,14,16,19-20,23H,10-13H2,1-4H3/t14-,16+,19-,20+,22+/m0/s1.
What are the key properties of methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate?
methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate has a molecular weight of 374.55 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate is sourced from PubChem (CID 11132517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).