[2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate

C20H30O4S — CID 141260528

IUPAC[2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate
SMILESCC(C)(OS(=O)(=O)O)C(c1ccccc1)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C20H30O4S/c1-18(2)15-11-12-20(18,5)16(13-15)17(14-9-7-6-8-10-14)19(3,4)24-25(21,22)23/h6-10,15-17H,11-13H2,1-5H3,(H,21,22,23)
InChIKeyHEOWFOQFNHBMDU-UHFFFAOYSA-N
MW366.52 g/mol
LogP4.83
Rot. Bonds5

About [2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate

[2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate (PubChem CID 141260528) has the molecular formula C20H30O4S and a molecular weight of 366.52 g/mol. Its IUPAC name is [2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate
PubChem CID141260528
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Name[2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate
SMILESCC(C)(OS(=O)(=O)O)C(c1ccccc1)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C20H30O4S/c1-18(2)15-11-12-20(18,5)16(13-15)17(14-9-7-6-8-10-14)19(3,4)24-25(21,22)23/h6-10,15-17H,11-13H2,1-5H3,(H,21,22,23)
InChIKeyHEOWFOQFNHBMDU-UHFFFAOYSA-N
XLogP4.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid
CID 118599700
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
2,2-diphenyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 4635743
2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 175145276
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
CID 15524551
tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate
CID 10667896
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
CID 165367546
2-chloro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
CID 22159025
(2S)-2-amino-2-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 124853781
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol
CID 101114412
(1S,2R,4R)-1,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptan-2-amine
CID 22629760

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate?
The IUPAC name of [2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate (CID 141260528) is [2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate.
What is the SMILES notation for [2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate?
The canonical SMILES for [2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate is CC(C)(OS(=O)(=O)O)C(c1ccccc1)C1CC2CCC1(C)C2(C)C.
What is the InChIKey of [2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate?
The InChIKey is HEOWFOQFNHBMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4S/c1-18(2)15-11-12-20(18,5)16(13-15)17(14-9-7-6-8-10-14)19(3,4)24-25(21,22)23/h6-10,15-17H,11-13H2,1-5H3,(H,21,22,23).
What are the key properties of [2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate?
[2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate has a molecular weight of 366.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate is sourced from PubChem (CID 141260528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).