methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate

C15H18O5S2 — CID 59286717

IUPACmethyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate
SMILESCOC(=O)c1ccc(OC)c2c1OCC1(CO2)CSCSC1
InChIInChI=1S/C15H18O5S2/c1-17-11-4-3-10(14(16)18-2)12-13(11)20-6-15(5-19-12)7-21-9-22-8-15/h3-4H,5-9H2,1-2H3
InChIKeyDWCKRADLBOERGQ-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.68
Rot. Bonds2

About methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate

methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate (PubChem CID 59286717) has the molecular formula C15H18O5S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate.

Molecular Properties

Compound Namemethyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate
PubChem CID59286717
Molecular FormulaC15H18O5S2
Molecular Weight342.44 g/mol
Exact Mass342.06
IUPAC Namemethyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate
SMILESCOC(=O)c1ccc(OC)c2c1OCC1(CO2)CSCSC1
InChIInChI=1S/C15H18O5S2/c1-17-11-4-3-10(14(16)18-2)12-13(11)20-6-15(5-19-12)7-21-9-22-8-15/h3-4H,5-9H2,1-2H3
InChIKeyDWCKRADLBOERGQ-UHFFFAOYSA-N
XLogP2.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate?
The IUPAC name of methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate (CID 59286717) is methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate.
What is the SMILES notation for methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate?
The canonical SMILES for methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate is COC(=O)c1ccc(OC)c2c1OCC1(CO2)CSCSC1.
What is the InChIKey of methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate?
The InChIKey is DWCKRADLBOERGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S2/c1-17-11-4-3-10(14(16)18-2)12-13(11)20-6-15(5-19-12)7-21-9-22-8-15/h3-4H,5-9H2,1-2H3.
What are the key properties of methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate?
methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6'-methoxyspiro[1,3-dithiane-5,3'-2,4-dihydro-1,5-benzodioxepine]-9'-carboxylate is sourced from PubChem (CID 59286717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).