(3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]

C13H22O3S — CID 167097543

IUPAC(3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCC1(C)COC2(C[C@H]3CC(OS)C[C@H]3C2)OC1
InChIInChI=1S/C13H22O3S/c1-12(2)7-14-13(15-8-12)5-9-3-11(16-17)4-10(9)6-13/h9-11,17H,3-8H2,1-2H3/t9-,10+,11?
InChIKeyXTKPYRMZLKEWSX-ZACCUICWSA-N
MW258.38 g/mol
LogP2.81
Rot. Bonds1

About (3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]

(3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (PubChem CID 167097543) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is (3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene].

Molecular Properties

Compound Name(3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
PubChem CID167097543
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name(3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCC1(C)COC2(C[C@H]3CC(OS)C[C@H]3C2)OC1
InChIInChI=1S/C13H22O3S/c1-12(2)7-14-13(15-8-12)5-9-3-11(16-17)4-10(9)6-13/h9-11,17H,3-8H2,1-2H3/t9-,10+,11?
InChIKeyXTKPYRMZLKEWSX-ZACCUICWSA-N
XLogP2.81
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The IUPAC name of (3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (CID 167097543) is (3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene].
What is the SMILES notation for (3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The canonical SMILES for (3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] is CC1(C)COC2(C[C@H]3CC(OS)C[C@H]3C2)OC1.
What is the InChIKey of (3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The InChIKey is XTKPYRMZLKEWSX-ZACCUICWSA-N. The full InChI is InChI=1S/C13H22O3S/c1-12(2)7-14-13(15-8-12)5-9-3-11(16-17)4-10(9)6-13/h9-11,17H,3-8H2,1-2H3/t9-,10+,11?.
What are the key properties of (3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
(3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] has a molecular weight of 258.38 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,6'aS)-5,5-dimethyl-2'-sulfanyloxyspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] is sourced from PubChem (CID 167097543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).