19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one

C20H17BrO4 — CID 118725395

IUPAC19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one
SMILESO=c1c2c(oc3ccc(Br)cc13)-c1ccccc1OCCCCCO2
InChIInChI=1S/C20H17BrO4/c21-13-8-9-17-15(12-13)18(22)20-19(25-17)14-6-2-3-7-16(14)23-10-4-1-5-11-24-20/h2-3,6-9,12H,1,4-5,10-11H2
InChIKeyPSLKODDCGBLKQS-UHFFFAOYSA-N
MW401.26 g/mol
LogP5.16
Rot. Bonds

About 19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one

19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one (PubChem CID 118725395) has the molecular formula C20H17BrO4 and a molecular weight of 401.26 g/mol. Its IUPAC name is 19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one.

Molecular Properties

Compound Name19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one
PubChem CID118725395
Molecular FormulaC20H17BrO4
Molecular Weight401.26 g/mol
Exact Mass400.03
IUPAC Name19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one
SMILESO=c1c2c(oc3ccc(Br)cc13)-c1ccccc1OCCCCCO2
InChIInChI=1S/C20H17BrO4/c21-13-8-9-17-15(12-13)18(22)20-19(25-17)14-6-2-3-7-16(14)23-10-4-1-5-11-24-20/h2-3,6-9,12H,1,4-5,10-11H2
InChIKeyPSLKODDCGBLKQS-UHFFFAOYSA-N
XLogP5.16
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.26
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one?
The IUPAC name of 19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one (CID 118725395) is 19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one.
What is the SMILES notation for 19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one?
The canonical SMILES for 19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one is O=c1c2c(oc3ccc(Br)cc13)-c1ccccc1OCCCCCO2.
What is the InChIKey of 19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one?
The InChIKey is PSLKODDCGBLKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO4/c21-13-8-9-17-15(12-13)18(22)20-19(25-17)14-6-2-3-7-16(14)23-10-4-1-5-11-24-20/h2-3,6-9,12H,1,4-5,10-11H2.
What are the key properties of 19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one?
19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one has a molecular weight of 401.26 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one is sourced from PubChem (CID 118725395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).