ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate

C20H28O7S — CID 11144094

IUPACethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCCOC(=O)CC/C=C\[C@@H]1OC(C)(C)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H28O7S/c1-5-24-19(21)9-7-6-8-17-18(27-20(3,4)26-17)14-25-28(22,23)16-12-10-15(2)11-13-16/h6,8,10-13,17-18H,5,7,9,14H2,1-4H3/b8-6-/t17-,18+/m0/s1
InChIKeyLHLJLPCBESFOCR-PZFPIALWSA-N
MW412.50 g/mol
LogP3.12
Rot. Bonds9

About ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate

ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate (PubChem CID 11144094) has the molecular formula C20H28O7S and a molecular weight of 412.50 g/mol. Its IUPAC name is ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate
PubChem CID11144094
Molecular FormulaC20H28O7S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Nameethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCCOC(=O)CC/C=C\[C@@H]1OC(C)(C)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H28O7S/c1-5-24-19(21)9-7-6-8-17-18(27-20(3,4)26-17)14-25-28(22,23)16-12-10-15(2)11-13-16/h6,8,10-13,17-18H,5,7,9,14H2,1-4H3/b8-6-/t17-,18+/m0/s1
InChIKeyLHLJLPCBESFOCR-PZFPIALWSA-N
XLogP3.12
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 102120992
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
[(3aR,6R,6aR)-4-hydroxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 54263497
[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl 4-methylbenzenesulfonate
CID 12897389
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 87637526
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
[(2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 59721089
[(6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 169438641
[(3R,4S,5R)-1,4,5-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 4-methylbenzenesulfonate
CID 175678256

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate?
The IUPAC name of ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate (CID 11144094) is ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate.
What is the SMILES notation for ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate?
The canonical SMILES for ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate is CCOC(=O)CC/C=C\[C@@H]1OC(C)(C)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate?
The InChIKey is LHLJLPCBESFOCR-PZFPIALWSA-N. The full InChI is InChI=1S/C20H28O7S/c1-5-24-19(21)9-7-6-8-17-18(27-20(3,4)26-17)14-25-28(22,23)16-12-10-15(2)11-13-16/h6,8,10-13,17-18H,5,7,9,14H2,1-4H3/b8-6-/t17-,18+/m0/s1.
What are the key properties of ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate?
ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate has a molecular weight of 412.50 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate is sourced from PubChem (CID 11144094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).