(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C15H30O5SSi — CID 54030367

IUPAC(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H](S)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C15H30O5SSi/c1-14(2,3)22(6,7)17-8-9-11-12(10(16)13(21)18-9)20-15(4,5)19-11/h9-13,16,21H,8H2,1-7H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyLFDLTTYGOUBYCB-LBELIVKGSA-N
MW350.55 g/mol
LogP2.54
Rot. Bonds3

About (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 54030367) has the molecular formula C15H30O5SSi and a molecular weight of 350.55 g/mol. Its IUPAC name is (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID54030367
Molecular FormulaC15H30O5SSi
Molecular Weight350.55 g/mol
Exact Mass350.16
IUPAC Name(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H](S)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C15H30O5SSi/c1-14(2,3)22(6,7)17-8-9-11-12(10(16)13(21)18-9)20-15(4,5)19-11/h9-13,16,21H,8H2,1-7H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyLFDLTTYGOUBYCB-LBELIVKGSA-N
XLogP2.54
TPSA57.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 54030367) is (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CC1(C)O[C@@H]2[C@@H](O)[C@H](S)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2O1.
What is the InChIKey of (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is LFDLTTYGOUBYCB-LBELIVKGSA-N. The full InChI is InChI=1S/C15H30O5SSi/c1-14(2,3)22(6,7)17-8-9-11-12(10(16)13(21)18-9)20-15(4,5)19-11/h9-13,16,21H,8H2,1-7H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 350.55 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 54030367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).