[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate

C19H26O4S2 — CID 10915941

IUPAC[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2CC[C@]1(CSS(=O)(=O)c1ccc(C)cc1)C2(C)C
InChIInChI=1S/C19H26O4S2/c1-13-5-7-16(8-6-13)25(21,22)24-12-19-10-9-15(18(19,3)4)11-17(19)23-14(2)20/h5-8,15,17H,9-12H2,1-4H3/t15-,17-,19-/m1/s1
InChIKeyPRSSJCYCPCNTDD-SZVBFZGTSA-N
MW382.55 g/mol
LogP4.17
Rot. Bonds5

About [(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate

[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 10915941) has the molecular formula C19H26O4S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is [(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID10915941
Molecular FormulaC19H26O4S2
Molecular Weight382.55 g/mol
Exact Mass382.13
IUPAC Name[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2CC[C@]1(CSS(=O)(=O)c1ccc(C)cc1)C2(C)C
InChIInChI=1S/C19H26O4S2/c1-13-5-7-16(8-6-13)25(21,22)24-12-19-10-9-15(18(19,3)4)11-17(19)23-14(2)20/h5-8,15,17H,9-12H2,1-4H3/t15-,17-,19-/m1/s1
InChIKeyPRSSJCYCPCNTDD-SZVBFZGTSA-N
XLogP4.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
CID 15189893
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate
CID 90306719
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 12061191
S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate
CID 10602934
S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate
CID 10530875
[(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate
CID 101155529
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
CID 11082131
[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-hydroxy-10,13-dimethyl-16-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101106941

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate (CID 10915941) is [(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CSS(=O)(=O)c1ccc(C)cc1)C2(C)C.
What is the InChIKey of [(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is PRSSJCYCPCNTDD-SZVBFZGTSA-N. The full InChI is InChI=1S/C19H26O4S2/c1-13-5-7-16(8-6-13)25(21,22)24-12-19-10-9-15(18(19,3)4)11-17(19)23-14(2)20/h5-8,15,17H,9-12H2,1-4H3/t15-,17-,19-/m1/s1.
What are the key properties of [(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate?
[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 382.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 10915941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).