2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate

C20H40O8S2Si — CID 22885296

IUPAC2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate
SMILESCCS[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCOS(C)(=O)=O
InChIInChI=1S/C20H40O8S2Si/c1-10-29-18-17(23-11-12-24-30(7,21)22)16-15(27-20(5,6)28-16)14(26-18)13-25-31(8,9)19(2,3)4/h14-18H,10-13H2,1-9H3/t14-,15+,16+,17-,18+/m1/s1
InChIKeyINBKURYTZFAVFK-ICUGJSFKSA-N
MW500.75 g/mol
LogP3.37
Rot. Bonds10

About 2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate

2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate (PubChem CID 22885296) has the molecular formula C20H40O8S2Si and a molecular weight of 500.75 g/mol. Its IUPAC name is 2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate
PubChem CID22885296
Molecular FormulaC20H40O8S2Si
Molecular Weight500.75 g/mol
Exact Mass500.19
IUPAC Name2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate
SMILESCCS[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCOS(C)(=O)=O
InChIInChI=1S/C20H40O8S2Si/c1-10-29-18-17(23-11-12-24-30(7,21)22)16-15(27-20(5,6)28-16)14(26-18)13-25-31(8,9)19(2,3)4/h14-18H,10-13H2,1-9H3/t14-,15+,16+,17-,18+/m1/s1
InChIKeyINBKURYTZFAVFK-ICUGJSFKSA-N
XLogP3.37
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.75
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate?
The IUPAC name of 2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate (CID 22885296) is 2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate?
The canonical SMILES for 2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate is CCS[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCOS(C)(=O)=O.
What is the InChIKey of 2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate?
The InChIKey is INBKURYTZFAVFK-ICUGJSFKSA-N. The full InChI is InChI=1S/C20H40O8S2Si/c1-10-29-18-17(23-11-12-24-30(7,21)22)16-15(27-20(5,6)28-16)14(26-18)13-25-31(8,9)19(2,3)4/h14-18H,10-13H2,1-9H3/t14-,15+,16+,17-,18+/m1/s1.
What are the key properties of 2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate?
2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate has a molecular weight of 500.75 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate is sourced from PubChem (CID 22885296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).