methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate

C14H22O4S — CID 11129892

IUPACmethyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
SMILESC=C(C(=O)OC)[S@](=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C14H22O4S/c1-9(12(16)18-4)19(17)8-14-6-5-10(7-11(14)15)13(14,2)3/h10-11,15H,1,5-8H2,2-4H3/t10-,11-,14-,19-/m1/s1
InChIKeyVSNPLQLJXCNKNB-OIRXKETESA-N
MW286.39 g/mol
LogP1.61
Rot. Bonds4

About methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate

methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate (PubChem CID 11129892) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
PubChem CID11129892
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Namemethyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
SMILESC=C(C(=O)OC)[S@](=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C14H22O4S/c1-9(12(16)18-4)19(17)8-14-6-5-10(7-11(14)15)13(14,2)3/h10-11,15H,1,5-8H2,2-4H3/t10-,11-,14-,19-/m1/s1
InChIKeyVSNPLQLJXCNKNB-OIRXKETESA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate with MolForge

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Related Compounds

dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate
CID 15249281
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
(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
(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
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
(1R,2R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 131173336
methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate
CID 23254199
methyl (Z)-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyltellanyl]hex-2-enoate
CID 134881607
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174921390

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate?
The IUPAC name of methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate (CID 11129892) is methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate is C=C(C(=O)OC)[S@](=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C.
What is the InChIKey of methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate?
The InChIKey is VSNPLQLJXCNKNB-OIRXKETESA-N. The full InChI is InChI=1S/C14H22O4S/c1-9(12(16)18-4)19(17)8-14-6-5-10(7-11(14)15)13(14,2)3/h10-11,15H,1,5-8H2,2-4H3/t10-,11-,14-,19-/m1/s1.
What are the key properties of methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate?
methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate has a molecular weight of 286.39 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate is sourced from PubChem (CID 11129892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).