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]ethanol

C19H38O6SSi — CID 22885295

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]ethanol
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]1OCCO
InChIInChI=1S/C19H38O6SSi/c1-9-26-17-16(21-11-10-20)15-14(24-19(5,6)25-15)13(23-17)12-22-27(7,8)18(2,3)4/h13-17,20H,9-12H2,1-8H3/t13-,14+,15+,16-,17+/m1/s1
InChIKeyBNVJTUPDXHXATC-HMDCTGQHSA-N
MW422.66 g/mol
LogP3.38
Rot. Bonds8

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]ethanol

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]ethanol (PubChem CID 22885295) has the molecular formula C19H38O6SSi and a molecular weight of 422.66 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]ethanol.

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]ethanol
PubChem CID22885295
Molecular FormulaC19H38O6SSi
Molecular Weight422.66 g/mol
Exact Mass422.22
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]ethanol
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]1OCCO
InChIInChI=1S/C19H38O6SSi/c1-9-26-17-16(21-11-10-20)15-14(24-19(5,6)25-15)13(23-17)12-22-27(7,8)18(2,3)4/h13-17,20H,9-12H2,1-8H3/t13-,14+,15+,16-,17+/m1/s1
InChIKeyBNVJTUPDXHXATC-HMDCTGQHSA-N
XLogP3.38
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.66
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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]ethanol 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]ethanol?
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]ethanol (CID 22885295) 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]ethanol.
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]ethanol?
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]ethanol 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]1OCCO.
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]ethanol?
The InChIKey is BNVJTUPDXHXATC-HMDCTGQHSA-N. The full InChI is InChI=1S/C19H38O6SSi/c1-9-26-17-16(21-11-10-20)15-14(24-19(5,6)25-15)13(23-17)12-22-27(7,8)18(2,3)4/h13-17,20H,9-12H2,1-8H3/t13-,14+,15+,16-,17+/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]ethanol?
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]ethanol has a molecular weight of 422.66 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]ethanol is sourced from PubChem (CID 22885295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).