[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate

C17H24O6S — CID 11175721

IUPAC[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate
SMILESC=CC[C@](O)(COS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H24O6S/c1-5-10-17(18,15-11-21-16(3,4)23-15)12-22-24(19,20)14-8-6-13(2)7-9-14/h5-9,15,18H,1,10-12H2,2-4H3/t15-,17-/m0/s1
InChIKeyXEJNJFAZICOFFN-RDJZCZTQSA-N
MW356.44 g/mol
LogP2.16
Rot. Bonds7

About [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate

[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate (PubChem CID 11175721) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate
PubChem CID11175721
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Name[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate
SMILESC=CC[C@](O)(COS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H24O6S/c1-5-10-17(18,15-11-21-16(3,4)23-15)12-22-24(19,20)14-8-6-13(2)7-9-14/h5-9,15,18H,1,10-12H2,2-4H3/t15-,17-/m0/s1
InChIKeyXEJNJFAZICOFFN-RDJZCZTQSA-N
XLogP2.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
Tetrahydrofuran-3-YL 4-methylbenzenesulfonate, (3R)-
CID 11149197
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate (CID 11175721) is [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate is C=CC[C@](O)(COS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is XEJNJFAZICOFFN-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H24O6S/c1-5-10-17(18,15-11-21-16(3,4)23-15)12-22-24(19,20)14-8-6-13(2)7-9-14/h5-9,15,18H,1,10-12H2,2-4H3/t15-,17-/m0/s1.
What are the key properties of [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate?
[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 356.44 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11175721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).