4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one

C25H31BrO5S — CID 163319703

IUPAC4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one
SMILESCC12CCC3C4(C)COC(c5ccc(Br)s5)OC4CCC3(C)C1CC(C1=CCOC1=O)O2
InChIInChI=1S/C25H31BrO5S/c1-23-9-7-19-24(2,13-29-22(30-19)16-4-5-20(26)32-16)17(23)6-10-25(3)18(23)12-15(31-25)14-8-11-28-21(14)27/h4-5,8,15,17-19,22H,6-7,9-13H2,1-3H3
InChIKeyZOJJIMJGXZPLFH-UHFFFAOYSA-N
MW523.49 g/mol
LogP5.79
Rot. Bonds2

About 4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one

4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one (PubChem CID 163319703) has the molecular formula C25H31BrO5S and a molecular weight of 523.49 g/mol. Its IUPAC name is 4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one
PubChem CID163319703
Molecular FormulaC25H31BrO5S
Molecular Weight523.49 g/mol
Exact Mass522.11
IUPAC Name4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one
SMILESCC12CCC3C4(C)COC(c5ccc(Br)s5)OC4CCC3(C)C1CC(C1=CCOC1=O)O2
InChIInChI=1S/C25H31BrO5S/c1-23-9-7-19-24(2,13-29-22(30-19)16-4-5-20(26)32-16)17(23)6-10-25(3)18(23)12-15(31-25)14-8-11-28-21(14)27/h4-5,8,15,17-19,22H,6-7,9-13H2,1-3H3
InChIKeyZOJJIMJGXZPLFH-UHFFFAOYSA-N
XLogP5.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one?
The IUPAC name of 4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one (CID 163319703) is 4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one.
What is the SMILES notation for 4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one?
The canonical SMILES for 4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one is CC12CCC3C4(C)COC(c5ccc(Br)s5)OC4CCC3(C)C1CC(C1=CCOC1=O)O2.
What is the InChIKey of 4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one?
The InChIKey is ZOJJIMJGXZPLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrO5S/c1-23-9-7-19-24(2,13-29-22(30-19)16-4-5-20(26)32-16)17(23)6-10-25(3)18(23)12-15(31-25)14-8-11-28-21(14)27/h4-5,8,15,17-19,22H,6-7,9-13H2,1-3H3.
What are the key properties of 4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one?
4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one has a molecular weight of 523.49 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one is sourced from PubChem (CID 163319703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).