methyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate

C23H31NO9S — CID 21401670

IUPACmethyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate
SMILESCOC(=O)CCCC#CCNS(=O)(=O)CCCCC(COc1ccc2c(c1)OCO2)OC(C)=O
InChIInChI=1S/C23H31NO9S/c1-18(25)33-20(16-30-19-11-12-21-22(15-19)32-17-31-21)9-6-8-14-34(27,28)24-13-7-4-3-5-10-23(26)29-2/h11-12,15,20,24H,3,5-6,8-10,13-14,16-17H2,1-2H3
InChIKeyWJUZWURRXHMNPX-UHFFFAOYSA-N
MW497.57 g/mol
LogP2.16
Rot. Bonds14

About methyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate

methyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate (PubChem CID 21401670) has the molecular formula C23H31NO9S and a molecular weight of 497.57 g/mol. Its IUPAC name is methyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate
PubChem CID21401670
Molecular FormulaC23H31NO9S
Molecular Weight497.57 g/mol
Exact Mass497.17
IUPAC Namemethyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate
SMILESCOC(=O)CCCC#CCNS(=O)(=O)CCCCC(COc1ccc2c(c1)OCO2)OC(C)=O
InChIInChI=1S/C23H31NO9S/c1-18(25)33-20(16-30-19-11-12-21-22(15-19)32-17-31-21)9-6-8-14-34(27,28)24-13-7-4-3-5-10-23(26)29-2/h11-12,15,20,24H,3,5-6,8-10,13-14,16-17H2,1-2H3
InChIKeyWJUZWURRXHMNPX-UHFFFAOYSA-N
XLogP2.16
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate?
The IUPAC name of methyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate (CID 21401670) is methyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate.
What is the SMILES notation for methyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate?
The canonical SMILES for methyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate is COC(=O)CCCC#CCNS(=O)(=O)CCCCC(COc1ccc2c(c1)OCO2)OC(C)=O.
What is the InChIKey of methyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate?
The InChIKey is WJUZWURRXHMNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO9S/c1-18(25)33-20(16-30-19-11-12-21-22(15-19)32-17-31-21)9-6-8-14-34(27,28)24-13-7-4-3-5-10-23(26)29-2/h11-12,15,20,24H,3,5-6,8-10,13-14,16-17H2,1-2H3.
What are the key properties of methyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate?
methyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate has a molecular weight of 497.57 g/mol, XLogP of 2.16, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[5-acetyloxy-6-(1,3-benzodioxol-5-yloxy)hexyl]sulfonylamino]hept-5-ynoate is sourced from PubChem (CID 21401670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).