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

C15H30O9SSi — CID 174457520

IUPAC(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)[C@@](O)(S(=O)(=O)O)O[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O9SSi/c1-13(2,3)26(6,7)21-8-9-10-11(24-14(4,5)23-10)12(16)15(17,22-9)25(18,19)20/h9-12,16-17H,8H2,1-7H3,(H,18,19,20)/t9-,10+,11+,12-,15+/m1/s1
InChIKeyBJRKJICSVRHIBW-KYSMWIMPSA-N
MW414.55 g/mol
LogP0.82
Rot. Bonds4

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

(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid (PubChem CID 174457520) has the molecular formula C15H30O9SSi and a molecular weight of 414.55 g/mol. Its IUPAC name is (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid.

Molecular Properties

Compound Name(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid
PubChem CID174457520
Molecular FormulaC15H30O9SSi
Molecular Weight414.55 g/mol
Exact Mass414.14
IUPAC Name(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)[C@@](O)(S(=O)(=O)O)O[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O9SSi/c1-13(2,3)26(6,7)21-8-9-10-11(24-14(4,5)23-10)12(16)15(17,22-9)25(18,19)20/h9-12,16-17H,8H2,1-7H3,(H,18,19,20)/t9-,10+,11+,12-,15+/m1/s1
InChIKeyBJRKJICSVRHIBW-KYSMWIMPSA-N
XLogP0.82
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid 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]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid?
The IUPAC name of (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid (CID 174457520) is (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid.
What is the SMILES notation for (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid?
The canonical SMILES for (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)[C@@](O)(S(=O)(=O)O)O[C@@H]2CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid?
The InChIKey is BJRKJICSVRHIBW-KYSMWIMPSA-N. The full InChI is InChI=1S/C15H30O9SSi/c1-13(2,3)26(6,7)21-8-9-10-11(24-14(4,5)23-10)12(16)15(17,22-9)25(18,19)20/h9-12,16-17H,8H2,1-7H3,(H,18,19,20)/t9-,10+,11+,12-,15+/m1/s1.
What are the key properties of (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid?
(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid has a molecular weight of 414.55 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid is sourced from PubChem (CID 174457520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).