[(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate

C25H34O7SSi — CID 88887625

IUPAC[(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
SMILESCC1(C)OC2C(OS(C)(=O)=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H]2O1
InChIInChI=1S/C25H34O7SSi/c1-24(2,3)34(18-13-9-7-10-14-18,19-15-11-8-12-16-19)28-17-20-21(32-33(6,26)27)22-23(29-20)31-25(4,5)30-22/h7-16,20-23H,17H2,1-6H3/t20-,21?,22?,23-/m1/s1
InChIKeyYJQLZUBHVPLZFK-WYZYGFAWSA-N
MW506.69 g/mol
LogP2.78
Rot. Bonds7

About [(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate

[(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate (PubChem CID 88887625) has the molecular formula C25H34O7SSi and a molecular weight of 506.69 g/mol. Its IUPAC name is [(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate.

Molecular Properties

Compound Name[(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
PubChem CID88887625
Molecular FormulaC25H34O7SSi
Molecular Weight506.69 g/mol
Exact Mass506.18
IUPAC Name[(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
SMILESCC1(C)OC2C(OS(C)(=O)=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H]2O1
InChIInChI=1S/C25H34O7SSi/c1-24(2,3)34(18-13-9-7-10-14-18,19-15-11-8-12-16-19)28-17-20-21(32-33(6,26)27)22-23(29-20)31-25(4,5)30-22/h7-16,20-23H,17H2,1-6H3/t20-,21?,22?,23-/m1/s1
InChIKeyYJQLZUBHVPLZFK-WYZYGFAWSA-N
XLogP2.78
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate?
The IUPAC name of [(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate (CID 88887625) is [(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate.
What is the SMILES notation for [(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate?
The canonical SMILES for [(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate is CC1(C)OC2C(OS(C)(=O)=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H]2O1.
What is the InChIKey of [(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate?
The InChIKey is YJQLZUBHVPLZFK-WYZYGFAWSA-N. The full InChI is InChI=1S/C25H34O7SSi/c1-24(2,3)34(18-13-9-7-10-14-18,19-15-11-8-12-16-19)28-17-20-21(32-33(6,26)27)22-23(29-20)31-25(4,5)30-22/h7-16,20-23H,17H2,1-6H3/t20-,21?,22?,23-/m1/s1.
What are the key properties of [(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate?
[(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate has a molecular weight of 506.69 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate is sourced from PubChem (CID 88887625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).