[(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate

C19H24O4S — CID 134922385

IUPAC[(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)O/C(=C\C=O)c1ccccc1)[C@H](O)C2
InChIInChI=1S/C19H24O4S/c1-18(2)15-8-10-19(18,17(21)12-15)13-24(22)23-16(9-11-20)14-6-4-3-5-7-14/h3-7,9,11,15,17,21H,8,10,12-13H2,1-2H3/b16-9-/t15-,17-,19-,24?/m1/s1
InChIKeyQDWPOCSVNLDGPV-CECSCKDCSA-N
MW348.46 g/mol
LogP3.09
Rot. Bonds6

About [(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate

[(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate (PubChem CID 134922385) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is [(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate.

Molecular Properties

Compound Name[(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate
PubChem CID134922385
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name[(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)O/C(=C\C=O)c1ccccc1)[C@H](O)C2
InChIInChI=1S/C19H24O4S/c1-18(2)15-8-10-19(18,17(21)12-15)13-24(22)23-16(9-11-20)14-6-4-3-5-7-14/h3-7,9,11,15,17,21H,8,10,12-13H2,1-2H3/b16-9-/t15-,17-,19-,24?/m1/s1
InChIKeyQDWPOCSVNLDGPV-CECSCKDCSA-N
XLogP3.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 102518557
(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
(1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium
CID 100978582
1-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-N-phenylmethanesulfonamide
CID 74033660
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-[[(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
dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate
CID 15249281
methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
CID 11129892
(1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 23248337
(E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid
CID 100922161

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate?
The IUPAC name of [(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate (CID 134922385) is [(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate.
What is the SMILES notation for [(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate?
The canonical SMILES for [(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)O/C(=C\C=O)c1ccccc1)[C@H](O)C2.
What is the InChIKey of [(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate?
The InChIKey is QDWPOCSVNLDGPV-CECSCKDCSA-N. The full InChI is InChI=1S/C19H24O4S/c1-18(2)15-8-10-19(18,17(21)12-15)13-24(22)23-16(9-11-20)14-6-4-3-5-7-14/h3-7,9,11,15,17,21H,8,10,12-13H2,1-2H3/b16-9-/t15-,17-,19-,24?/m1/s1.
What are the key properties of [(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate?
[(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate has a molecular weight of 348.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate is sourced from PubChem (CID 134922385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).