ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate

C17H28O4S — CID 101270366

IUPACethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)S(=O)[C@@H]1C2CC[C@@](C)([C@@H]1OC)C2(C)C
InChIInChI=1S/C17H28O4S/c1-7-21-13(18)10-11(2)22(19)14-12-8-9-17(5,15(14)20-6)16(12,3)4/h10,12,14-15H,7-9H2,1-6H3/b11-10+/t12?,14-,15-,17+,22?/m1/s1
InChIKeyLQYJOCDOBNWXIQ-QHBMEYDVSA-N
MW328.47 g/mol
LogP3.04
Rot. Bonds5

About ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate

ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate (PubChem CID 101270366) has the molecular formula C17H28O4S and a molecular weight of 328.47 g/mol. Its IUPAC name is ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate
PubChem CID101270366
Molecular FormulaC17H28O4S
Molecular Weight328.47 g/mol
Exact Mass328.17
IUPAC Nameethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)S(=O)[C@@H]1C2CC[C@@](C)([C@@H]1OC)C2(C)C
InChIInChI=1S/C17H28O4S/c1-7-21-13(18)10-11(2)22(19)14-12-8-9-17(5,15(14)20-6)16(12,3)4/h10,12,14-15H,7-9H2,1-6H3/b11-10+/t12?,14-,15-,17+,22?/m1/s1
InChIKeyLQYJOCDOBNWXIQ-QHBMEYDVSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate with MolForge

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Related Compounds

ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 7054096
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
(NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide
CID 10733699
ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 11868331
ethyl (E)-3-cyclopentylbut-2-enoate
CID 89095864
ethyl (E)-3-cyclobutylbut-2-enoate
CID 89095848
ethyl 3-hydroxybut-2-enoate
CID 54692957
(2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide
CID 25058623
ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate
CID 101158711
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
ethyl 2-sulfonylacetate
CID 54560673
(1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 98102730

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate (CID 101270366) is ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate is CCOC(=O)/C=C(\C)S(=O)[C@@H]1C2CC[C@@](C)([C@@H]1OC)C2(C)C.
What is the InChIKey of ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate?
The InChIKey is LQYJOCDOBNWXIQ-QHBMEYDVSA-N. The full InChI is InChI=1S/C17H28O4S/c1-7-21-13(18)10-11(2)22(19)14-12-8-9-17(5,15(14)20-6)16(12,3)4/h10,12,14-15H,7-9H2,1-6H3/b11-10+/t12?,14-,15-,17+,22?/m1/s1.
What are the key properties of ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate?
ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate has a molecular weight of 328.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate is sourced from PubChem (CID 101270366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).