(1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C23H30O3S — CID 11269194

IUPAC(1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESC=C(C1=CCCc2cc(OC)ccc21)[S@](=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C23H30O3S/c1-15(19-7-5-6-16-12-18(26-4)8-9-20(16)19)27(25)14-23-11-10-17(13-21(23)24)22(23,2)3/h7-9,12,17,21,24H,1,5-6,10-11,13-14H2,2-4H3/t17-,21-,23-,27-/m1/s1
InChIKeyGIGQXBMSFIHMTD-FANAHWJSSA-N
MW386.56 g/mol
LogP4.47
Rot. Bonds5

About (1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 11269194) has the molecular formula C23H30O3S and a molecular weight of 386.56 g/mol. Its IUPAC name is (1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID11269194
Molecular FormulaC23H30O3S
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Name(1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESC=C(C1=CCCc2cc(OC)ccc21)[S@](=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C23H30O3S/c1-15(19-7-5-6-16-12-18(26-4)8-9-20(16)19)27(25)14-23-11-10-17(13-21(23)24)22(23,2)3/h7-9,12,17,21,24H,1,5-6,10-11,13-14H2,2-4H3/t17-,21-,23-,27-/m1/s1
InChIKeyGIGQXBMSFIHMTD-FANAHWJSSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
CID 11129892
1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(4-methoxyphenyl)methanesulfonamide
CID 23251525
N-[1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenyl]-N-methylacetamide
CID 11054318
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol
CID 95562562
6-methoxy-3,4-dihydronaphthalene-1-carbaldehyde
CID 13275745
3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol
CID 167321725
(6-methoxy-3,4-dihydronaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 10043693
(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
CID 15713345
(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate
CID 14691845
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
(1R,2R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 131173336

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 11269194) is (1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is C=C(C1=CCCc2cc(OC)ccc21)[S@](=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C.
What is the InChIKey of (1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is GIGQXBMSFIHMTD-FANAHWJSSA-N. The full InChI is InChI=1S/C23H30O3S/c1-15(19-7-5-6-16-12-18(26-4)8-9-20(16)19)27(25)14-23-11-10-17(13-21(23)24)22(23,2)3/h7-9,12,17,21,24H,1,5-6,10-11,13-14H2,2-4H3/t17-,21-,23-,27-/m1/s1.
What are the key properties of (1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 386.56 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1-[[(R)-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenylsulfinyl]methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 11269194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).