ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C15H24O5S — CID 165364821

IUPACethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESC=S(=C)(C)O[C@@H]1CC(C(=O)OCC)=C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H24O5S/c1-7-17-14(16)10-8-11-13(19-15(2,3)18-11)12(9-10)20-21(4,5)6/h8,11-13H,4-5,7,9H2,1-3,6H3/t11-,12-,13-/m1/s1
InChIKeyPRRFQXHAXJDWGV-JHJVBQTASA-N
MW316.42 g/mol
LogP2.00
Rot. Bonds4

About ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 165364821) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID165364821
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Nameethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESC=S(=C)(C)O[C@@H]1CC(C(=O)OCC)=C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H24O5S/c1-7-17-14(16)10-8-11-13(19-15(2,3)18-11)12(9-10)20-21(4,5)6/h8,11-13H,4-5,7,9H2,1-3,6H3/t11-,12-,13-/m1/s1
InChIKeyPRRFQXHAXJDWGV-JHJVBQTASA-N
XLogP2.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 165364821) is ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is C=S(=C)(C)O[C@@H]1CC(C(=O)OCC)=C[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is PRRFQXHAXJDWGV-JHJVBQTASA-N. The full InChI is InChI=1S/C15H24O5S/c1-7-17-14(16)10-8-11-13(19-15(2,3)18-11)12(9-10)20-21(4,5)6/h8,11-13H,4-5,7,9H2,1-3,6H3/t11-,12-,13-/m1/s1.
What are the key properties of ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-λ6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 165364821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).