[(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C28H44O8S2 — CID 23259778

IUPAC[(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESC=CO[C@H](COS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCSC
InChIInChI=1S/C28H44O8S2/c1-11-31-22(23-24(32-15-37-10)25-27(34-23)36-28(8,9)35-25)14-33-38(29,30)26-20(17(4)5)12-19(16(2)3)13-21(26)18(6)7/h11-13,16-18,22-25,27H,1,14-15H2,2-10H3/t22-,23-,24-,25-,27-/m1/s1
InChIKeyOSHUCGPEHVMCCE-CXTGUETESA-N
MW572.79 g/mol
LogP5.87
Rot. Bonds13

About [(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 23259778) has the molecular formula C28H44O8S2 and a molecular weight of 572.79 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID23259778
Molecular FormulaC28H44O8S2
Molecular Weight572.79 g/mol
Exact Mass572.25
IUPAC Name[(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESC=CO[C@H](COS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCSC
InChIInChI=1S/C28H44O8S2/c1-11-31-22(23-24(32-15-37-10)25-27(34-23)36-28(8,9)35-25)14-33-38(29,30)26-20(17(4)5)12-19(16(2)3)13-21(26)18(6)7/h11-13,16-18,22-25,27H,1,14-15H2,2-10H3/t22-,23-,24-,25-,27-/m1/s1
InChIKeyOSHUCGPEHVMCCE-CXTGUETESA-N
XLogP5.87
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 23259778) is [(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is C=CO[C@H](COS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCSC.
What is the InChIKey of [(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is OSHUCGPEHVMCCE-CXTGUETESA-N. The full InChI is InChI=1S/C28H44O8S2/c1-11-31-22(23-24(32-15-37-10)25-27(34-23)36-28(8,9)35-25)14-33-38(29,30)26-20(17(4)5)12-19(16(2)3)13-21(26)18(6)7/h11-13,16-18,22-25,27H,1,14-15H2,2-10H3/t22-,23-,24-,25-,27-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 572.79 g/mol, XLogP of 5.87, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(methylsulfanylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethenoxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 23259778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).