(1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C18H23IO2S — CID 139119559

IUPAC(1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(/C(I)=C\[S@@](=O)c1ccccc1)C2
InChIInChI=1S/C18H23IO2S/c1-16(2)13-9-10-17(16,3)18(20,11-13)15(19)12-22(21)14-7-5-4-6-8-14/h4-8,12-13,20H,9-11H2,1-3H3/b15-12+/t13-,17-,18+,22-/m1/s1
InChIKeySGJDLJABGXMPSR-LIZCIFBHSA-N
MW430.35 g/mol
LogP4.65
Rot. Bonds3

About (1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 139119559) has the molecular formula C18H23IO2S and a molecular weight of 430.35 g/mol. Its IUPAC name is (1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID139119559
Molecular FormulaC18H23IO2S
Molecular Weight430.35 g/mol
Exact Mass430.05
IUPAC Name(1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(/C(I)=C\[S@@](=O)c1ccccc1)C2
InChIInChI=1S/C18H23IO2S/c1-16(2)13-9-10-17(16,3)18(20,11-13)15(19)12-22(21)14-7-5-4-6-8-14/h4-8,12-13,20H,9-11H2,1-3H3/b15-12+/t13-,17-,18+,22-/m1/s1
InChIKeySGJDLJABGXMPSR-LIZCIFBHSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R)-2-[1-(N-methyl-S-phenylsulfonimidoyl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 134886734
2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 134936002
2-[(E)-1-iodo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 134936003
(1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol
CID 134983164
(1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 102446232
4-(Benzenesulfonylmethyl)tricyclo[3.2.1.02,4]octan-2-ol
CID 284616
(2R)-1-(benzenesulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 67921091
(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
CID 159978891
(1R,2S,5R,6S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-ethyl-6,14-dimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol
CID 170251878
(1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10902923
(1S,2R,4R)-1-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 11728328
(1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 15249267

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 139119559) is (1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(/C(I)=C\[S@@](=O)c1ccccc1)C2.
What is the InChIKey of (1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is SGJDLJABGXMPSR-LIZCIFBHSA-N. The full InChI is InChI=1S/C18H23IO2S/c1-16(2)13-9-10-17(16,3)18(20,11-13)15(19)12-22(21)14-7-5-4-6-8-14/h4-8,12-13,20H,9-11H2,1-3H3/b15-12+/t13-,17-,18+,22-/m1/s1.
What are the key properties of (1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 430.35 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 139119559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).