[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate

C22H30O8S — CID 11305571

IUPAC[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate
SMILESC=CC[C@H](c1ccccc1)S(=O)(=O)O[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H30O8S/c1-6-10-16(14-11-8-7-9-12-14)31(23,24)30-18-17(15-13-25-21(2,3)27-15)26-20-19(18)28-22(4,5)29-20/h6-9,11-12,15-20H,1,10,13H2,2-5H3/t15-,16-,17-,18-,19-,20-/m1/s1
InChIKeyLLPUYGUPLPAEQX-BZIXAJQCSA-N
MW454.54 g/mol
LogP3.05
Rot. Bonds7

About [(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate

[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate (PubChem CID 11305571) has the molecular formula C22H30O8S and a molecular weight of 454.54 g/mol. Its IUPAC name is [(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate.

Molecular Properties

Compound Name[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate
PubChem CID11305571
Molecular FormulaC22H30O8S
Molecular Weight454.54 g/mol
Exact Mass454.17
IUPAC Name[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate
SMILESC=CC[C@H](c1ccccc1)S(=O)(=O)O[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H30O8S/c1-6-10-16(14-11-8-7-9-12-14)31(23,24)30-18-17(15-13-25-21(2,3)27-15)26-20-19(18)28-22(4,5)29-20/h6-9,11-12,15-20H,1,10,13H2,2-5H3/t15-,16-,17-,18-,19-,20-/m1/s1
InChIKeyLLPUYGUPLPAEQX-BZIXAJQCSA-N
XLogP3.05
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate with MolForge

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Related Compounds

Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl 4-methylbenzenesulfonate
CID 236623
1,2:5,6-Di-o-isopropylidene-3-o-tosyl-alpha-d-glucofuranose
CID 11058757
1,2:5,6-Di-O-isopropylidene-3-O-p-toluenesulfonyl-|A-D-allofuranose
CID 21829460
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 3246050
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-2,4,6-trimethylbenzenesulfinate
CID 9572384
[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate
CID 138563740
[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R,2R)-3-methyl-2-(nitromethyl)-1-phenylbutane-1-sulfonate
CID 21630695
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 25431326
[(1S,2R,6R,8S,9R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methylbenzenesulfonate
CID 27552416
(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 123161163

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate?
The IUPAC name of [(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate (CID 11305571) is [(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate.
What is the SMILES notation for [(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate?
The canonical SMILES for [(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate is C=CC[C@H](c1ccccc1)S(=O)(=O)O[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate?
The InChIKey is LLPUYGUPLPAEQX-BZIXAJQCSA-N. The full InChI is InChI=1S/C22H30O8S/c1-6-10-16(14-11-8-7-9-12-14)31(23,24)30-18-17(15-13-25-21(2,3)27-15)26-20-19(18)28-22(4,5)29-20/h6-9,11-12,15-20H,1,10,13H2,2-5H3/t15-,16-,17-,18-,19-,20-/m1/s1.
What are the key properties of [(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate?
[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate has a molecular weight of 454.54 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate is sourced from PubChem (CID 11305571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).