(1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol

C22H30O2S3 — CID 11761643

IUPAC(1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C[S@](=O)/C=C/C1(c3ccccc3)SCCCS1)[C@H](O)C2
InChIInChI=1S/C22H30O2S3/c1-20(2)18-9-10-21(20,19(23)15-18)16-27(24)14-11-22(25-12-6-13-26-22)17-7-4-3-5-8-17/h3-5,7-8,11,14,18-19,23H,6,9-10,12-13,15-16H2,1-2H3/b14-11+/t18-,19-,21-,27-/m1/s1
InChIKeyHHKXJERRNARFJX-NGBROWHOSA-N
MW422.68 g/mol
LogP5.16
Rot. Bonds5

About (1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 11761643) has the molecular formula C22H30O2S3 and a molecular weight of 422.68 g/mol. Its IUPAC name is (1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID11761643
Molecular FormulaC22H30O2S3
Molecular Weight422.68 g/mol
Exact Mass422.14
IUPAC Name(1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C[S@](=O)/C=C/C1(c3ccccc3)SCCCS1)[C@H](O)C2
InChIInChI=1S/C22H30O2S3/c1-20(2)18-9-10-21(20,19(23)15-18)16-27(24)14-11-22(25-12-6-13-26-22)17-7-4-3-5-8-17/h3-5,7-8,11,14,18-19,23H,6,9-10,12-13,15-16H2,1-2H3/b14-11+/t18-,19-,21-,27-/m1/s1
InChIKeyHHKXJERRNARFJX-NGBROWHOSA-N
XLogP5.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
CID 23254194
(1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 102518557
[(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate
CID 134922385
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl-methyl-phenylselanium chloride
CID 11057487
1-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-N-phenylmethanesulfonamide
CID 74033660
(1R,2R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 131173336
(1S,2R,4R)-1-[[(1R,2R,6S,7S,8R,9R)-9-(benzenesulfonyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 11145653
(1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium
CID 100978582
dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate
CID 15249281
benzyl-hexyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]tellanium
CID 100914427
methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
CID 11129892

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol (CID 11761643) is (1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C[S@](=O)/C=C/C1(c3ccccc3)SCCCS1)[C@H](O)C2.
What is the InChIKey of (1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is HHKXJERRNARFJX-NGBROWHOSA-N. The full InChI is InChI=1S/C22H30O2S3/c1-20(2)18-9-10-21(20,19(23)15-18)16-27(24)14-11-22(25-12-6-13-26-22)17-7-4-3-5-8-17/h3-5,7-8,11,14,18-19,23H,6,9-10,12-13,15-16H2,1-2H3/b14-11+/t18-,19-,21-,27-/m1/s1.
What are the key properties of (1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 422.68 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 11761643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).