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

C14H22O5S — CID 23254199

IUPACmethyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate
SMILESCOC(=O)/C=C\S(=O)(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C14H22O5S/c1-13(2)10-4-6-14(13,11(15)8-10)9-20(17,18)7-5-12(16)19-3/h5,7,10-11,15H,4,6,8-9H2,1-3H3/b7-5-/t10-,11-,14-/m1/s1
InChIKeyWOCVIEMLMBCHKD-CSXRVTFHSA-N
MW302.39 g/mol
LogP1.28
Rot. Bonds4

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

methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate (PubChem CID 23254199) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate
PubChem CID23254199
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Namemethyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate
SMILESCOC(=O)/C=C\S(=O)(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C14H22O5S/c1-13(2)10-4-6-14(13,11(15)8-10)9-20(17,18)7-5-12(16)19-3/h5,7,10-11,15H,4,6,8-9H2,1-3H3/b7-5-/t10-,11-,14-/m1/s1
InChIKeyWOCVIEMLMBCHKD-CSXRVTFHSA-N
XLogP1.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
[(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
1-[(2R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[(1R,2R)-2-[[(4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]methanesulfonamide
CID 156666604
methyl (Z)-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyltellanyl]hex-2-enoate
CID 134881607
1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(4-methoxyphenyl)methanesulfonamide
CID 23251525
methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 10906189
1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
CID 101248125
methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 102518560
(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-methyl-2H-furan-5-one
CID 15885102
N,N-dicyclohexyl-1-[(2S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22831418
1-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-N-phenylmethanesulfonamide
CID 74033660

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]methylsulfonyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate (CID 23254199) is methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]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]methylsulfonyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate is COC(=O)/C=C\S(=O)(=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]methylsulfonyl]prop-2-enoate?
The InChIKey is WOCVIEMLMBCHKD-CSXRVTFHSA-N. The full InChI is InChI=1S/C14H22O5S/c1-13(2)10-4-6-14(13,11(15)8-10)9-20(17,18)7-5-12(16)19-3/h5,7,10-11,15H,4,6,8-9H2,1-3H3/b7-5-/t10-,11-,14-/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]methylsulfonyl]prop-2-enoate?
methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate has a molecular weight of 302.39 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]methylsulfonyl]prop-2-enoate is sourced from PubChem (CID 23254199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).