methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate

C15H16O5S — CID 10828611

IUPACmethyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate
SMILESCC[C@@H]1S[C@@H](C(=O)OC)Cc2cc3c(cc2C1=O)OCO3
InChIInChI=1S/C15H16O5S/c1-3-12-14(16)9-6-11-10(19-7-20-11)4-8(9)5-13(21-12)15(17)18-2/h4,6,12-13H,3,5,7H2,1-2H3/t12-,13+/m0/s1
InChIKeyIMRYNBVELMXOPJ-QWHCGFSZSA-N
MW308.36 g/mol
LogP2.21
Rot. Bonds2

About methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate

methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate (PubChem CID 10828611) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate.

Molecular Properties

Compound Namemethyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate
PubChem CID10828611
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Namemethyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate
SMILESCC[C@@H]1S[C@@H](C(=O)OC)Cc2cc3c(cc2C1=O)OCO3
InChIInChI=1S/C15H16O5S/c1-3-12-14(16)9-6-11-10(19-7-20-11)4-8(9)5-13(21-12)15(17)18-2/h4,6,12-13H,3,5,7H2,1-2H3/t12-,13+/m0/s1
InChIKeyIMRYNBVELMXOPJ-QWHCGFSZSA-N
XLogP2.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate?
The IUPAC name of methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate (CID 10828611) is methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate.
What is the SMILES notation for methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate?
The canonical SMILES for methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate is CC[C@@H]1S[C@@H](C(=O)OC)Cc2cc3c(cc2C1=O)OCO3.
What is the InChIKey of methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate?
The InChIKey is IMRYNBVELMXOPJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H16O5S/c1-3-12-14(16)9-6-11-10(19-7-20-11)4-8(9)5-13(21-12)15(17)18-2/h4,6,12-13H,3,5,7H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate?
methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate is sourced from PubChem (CID 10828611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).