(E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol

C20H28O2S — CID 101114412

IUPAC(E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](S(=O)/C=C/[C@@](C)(O)c1ccccc1)C2
InChIInChI=1S/C20H28O2S/c1-18(2)16-10-11-19(18,3)17(14-16)23(22)13-12-20(4,21)15-8-6-5-7-9-15/h5-9,12-13,16-17,21H,10-11,14H2,1-4H3/b13-12+/t16-,17-,19+,20+,23?/m0/s1
InChIKeyRYXFRAZWIMFPDS-BWLADCOYSA-N
MW332.51 g/mol
LogP4.37
Rot. Bonds4

About (E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol

(E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol (PubChem CID 101114412) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is (E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol.

Molecular Properties

Compound Name(E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol
PubChem CID101114412
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Name(E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](S(=O)/C=C/[C@@](C)(O)c1ccccc1)C2
InChIInChI=1S/C20H28O2S/c1-18(2)16-10-11-19(18,3)17(14-16)23(22)13-12-20(4,21)15-8-6-5-7-9-15/h5-9,12-13,16-17,21H,10-11,14H2,1-4H3/b13-12+/t16-,17-,19+,20+,23?/m0/s1
InChIKeyRYXFRAZWIMFPDS-BWLADCOYSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-phenyl-3-[(S)-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one
CID 10892457
(E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one
CID 101114404
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
CID 165367546
1,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinic acid
CID 14705512
(1R,2R,4R)-1,7,7-trimethyl-N-tritylbicyclo[2.2.1]heptan-2-amine
CID 101028806
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1S,2R,4R)-1,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptan-2-amine
CID 22629760
[2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate
CID 141260528
(1S,2R,4S)-2-diphenylphosphoryl-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 46184298
[1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 135079921
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol?
The IUPAC name of (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) is (E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol.
What is the SMILES notation for (E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol?
The canonical SMILES for (E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol is CC1(C)[C@H]2CC[C@]1(C)[C@@H](S(=O)/C=C/[C@@](C)(O)c1ccccc1)C2.
What is the InChIKey of (E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol?
The InChIKey is RYXFRAZWIMFPDS-BWLADCOYSA-N. The full InChI is InChI=1S/C20H28O2S/c1-18(2)16-10-11-19(18,3)17(14-16)23(22)13-12-20(4,21)15-8-6-5-7-9-15/h5-9,12-13,16-17,21H,10-11,14H2,1-4H3/b13-12+/t16-,17-,19+,20+,23?/m0/s1.
What are the key properties of (E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol?
(E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol has a molecular weight of 332.51 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol is sourced from PubChem (CID 101114412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).