[(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane

C17H34O4S2Si — CID 132534732

IUPAC[(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
SMILESCSC(SC)[C@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O4S2Si/c1-16(2,3)24(8,9)21-13-12-11(19-17(4,5)20-12)10-18-14(13)15(22-6)23-7/h11-15H,10H2,1-9H3/t11-,12-,13+,14+/m1/s1
InChIKeyVDTYHURMHZVKER-MQYQWHSLSA-N
MW394.68 g/mol
LogP4.35
Rot. Bonds5

About [(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane

[(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 132534732) has the molecular formula C17H34O4S2Si and a molecular weight of 394.68 g/mol. Its IUPAC name is [(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
PubChem CID132534732
Molecular FormulaC17H34O4S2Si
Molecular Weight394.68 g/mol
Exact Mass394.17
IUPAC Name[(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
SMILESCSC(SC)[C@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O4S2Si/c1-16(2,3)24(8,9)21-13-12-11(19-17(4,5)20-12)10-18-14(13)15(22-6)23-7/h11-15H,10H2,1-9H3/t11-,12-,13+,14+/m1/s1
InChIKeyVDTYHURMHZVKER-MQYQWHSLSA-N
XLogP4.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.68
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

(3aS,4R,6S,7R,7aR)-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-ol
CID 22876212
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
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
[(3aR,6S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-dimethylsilane
CID 60076973
(3aS,6S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 60076996
[(7R,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-dimethylsilane
CID 60076998
(7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 60077012
(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 69903901
[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 69903960
[(3aS,4R,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 90936270
[(7S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-dimethylsilane
CID 90943612
(3aS,4R,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 91183375

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane (CID 132534732) is [(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane is CSC(SC)[C@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is VDTYHURMHZVKER-MQYQWHSLSA-N. The full InChI is InChI=1S/C17H34O4S2Si/c1-16(2,3)24(8,9)21-13-12-11(19-17(4,5)20-12)10-18-14(13)15(22-6)23-7/h11-15H,10H2,1-9H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of [(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 394.68 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7S,7aR)-6-[bis(methylsulfanyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 132534732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).