2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide

C16H22O7S — CID 101451558

IUPAC2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide
SMILESO=S1(=O)Cc2cc3c(cc2C1)OCCOCCOCCOCCO3
InChIInChI=1S/C16H22O7S/c17-24(18)11-13-9-15-16(10-14(13)12-24)23-8-6-21-4-2-19-1-3-20-5-7-22-15/h9-10H,1-8,11-12H2
InChIKeyBURMEDPNDFAAOB-UHFFFAOYSA-N
MW358.41 g/mol
LogP0.94
Rot. Bonds

About 2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide

2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide (PubChem CID 101451558) has the molecular formula C16H22O7S and a molecular weight of 358.41 g/mol. Its IUPAC name is 2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide.

Molecular Properties

Compound Name2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide
PubChem CID101451558
Molecular FormulaC16H22O7S
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC Name2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide
SMILESO=S1(=O)Cc2cc3c(cc2C1)OCCOCCOCCOCCO3
InChIInChI=1S/C16H22O7S/c17-24(18)11-13-9-15-16(10-14(13)12-24)23-8-6-21-4-2-19-1-3-20-5-7-22-15/h9-10H,1-8,11-12H2
InChIKeyBURMEDPNDFAAOB-UHFFFAOYSA-N
XLogP0.94
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide?
The IUPAC name of 2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide (CID 101451558) is 2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide.
What is the SMILES notation for 2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide?
The canonical SMILES for 2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide is O=S1(=O)Cc2cc3c(cc2C1)OCCOCCOCCOCCO3.
What is the InChIKey of 2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide?
The InChIKey is BURMEDPNDFAAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7S/c17-24(18)11-13-9-15-16(10-14(13)12-24)23-8-6-21-4-2-19-1-3-20-5-7-22-15/h9-10H,1-8,11-12H2.
What are the key properties of 2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide?
2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide has a molecular weight of 358.41 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,14-pentaoxa-19λ6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide is sourced from PubChem (CID 101451558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).