methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate

C14H22O4S — CID 23254194

IUPACmethyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
SMILESCOC(=O)/C=C\S(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C14H22O4S/c1-13(2)10-4-6-14(13,11(15)8-10)9-19(17)7-5-12(16)18-3/h5,7,10-11,15H,4,6,8-9H2,1-3H3/b7-5-/t10-,11-,14-,19?/m1/s1
InChIKeyYSABBQBKNMCOTP-LULBRVSQSA-N
MW286.39 g/mol
LogP1.61
Rot. Bonds4

About methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate

methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate (PubChem CID 23254194) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
PubChem CID23254194
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Namemethyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
SMILESCOC(=O)/C=C\S(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C14H22O4S/c1-13(2)10-4-6-14(13,11(15)8-10)9-19(17)7-5-12(16)18-3/h5,7,10-11,15H,4,6,8-9H2,1-3H3/b7-5-/t10-,11-,14-,19?/m1/s1
InChIKeyYSABBQBKNMCOTP-LULBRVSQSA-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 (Z)-3-[[(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

(1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 102518557
methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate
CID 23254199
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)-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
methyl (Z)-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyltellanyl]hex-2-enoate
CID 134881607
methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174921390
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
(E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid
CID 100922161
ethyl (Z)-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyltellanyl]prop-2-enoate
CID 134881606
(1R,2R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 131173336
(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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate (CID 23254194) is methyl (Z)-3-[[(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 (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate is COC(=O)/C=C\S(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C.
What is the InChIKey of methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate?
The InChIKey is YSABBQBKNMCOTP-LULBRVSQSA-N. The full InChI is InChI=1S/C14H22O4S/c1-13(2)10-4-6-14(13,11(15)8-10)9-19(17)7-5-12(16)18-3/h5,7,10-11,15H,4,6,8-9H2,1-3H3/b7-5-/t10-,11-,14-,19?/m1/s1.
What are the key properties of methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate?
methyl (Z)-3-[[(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 (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate is sourced from PubChem (CID 23254194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).