O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate

C11H18O5S2 — CID 14336490

IUPACO-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate
SMILESCO[C@H]1OC[C@@H]2OC(C)(C)O[C@H]2[C@H]1OC(=S)SC
InChIInChI=1S/C11H18O5S2/c1-11(2)15-6-5-13-9(12-3)8(7(6)16-11)14-10(17)18-4/h6-9H,5H2,1-4H3/t6-,7+,8+,9-/m0/s1
InChIKeyDSOIYSHTYHMDGW-KDXUFGMBSA-N
MW294.39 g/mol
LogP1.54
Rot. Bonds2

About O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate

O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate (PubChem CID 14336490) has the molecular formula C11H18O5S2 and a molecular weight of 294.39 g/mol. Its IUPAC name is O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate
PubChem CID14336490
Molecular FormulaC11H18O5S2
Molecular Weight294.39 g/mol
Exact Mass294.06
IUPAC NameO-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate
SMILESCO[C@H]1OC[C@@H]2OC(C)(C)O[C@H]2[C@H]1OC(=S)SC
InChIInChI=1S/C11H18O5S2/c1-11(2)15-6-5-13-9(12-3)8(7(6)16-11)14-10(17)18-4/h6-9H,5H2,1-4H3/t6-,7+,8+,9-/m0/s1
InChIKeyDSOIYSHTYHMDGW-KDXUFGMBSA-N
XLogP1.54
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate with MolForge

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Related Compounds

O-[(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] methylsulfanylmethanethioate
CID 135077732
[(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate
CID 100975903
[(3aS,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 10519626
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
(3aS,7R)-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 59047968
(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 92840667
[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate
CID 58510403
7-methoxy-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane
CID 533685
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134854494
O-[(3aS,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] [[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbothioyldisulfanyl]methanethioate
CID 99653089
O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate
CID 177460746

Frequently Asked Questions

What is the IUPAC name of O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate (CID 14336490) is O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate is CO[C@H]1OC[C@@H]2OC(C)(C)O[C@H]2[C@H]1OC(=S)SC.
What is the InChIKey of O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate?
The InChIKey is DSOIYSHTYHMDGW-KDXUFGMBSA-N. The full InChI is InChI=1S/C11H18O5S2/c1-11(2)15-6-5-13-9(12-3)8(7(6)16-11)14-10(17)18-4/h6-9H,5H2,1-4H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate?
O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate has a molecular weight of 294.39 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 14336490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).