5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene

C20H21BrO2 — CID 91144984

IUPAC5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene
SMILESCC1(C)C=Cc2c(c3c(c4ccccc24)OC(C)(C)C(Br)C3)O1
InChIInChI=1S/C20H21BrO2/c1-19(2)10-9-14-12-7-5-6-8-13(12)18-15(17(14)22-19)11-16(21)20(3,4)23-18/h5-10,16H,11H2,1-4H3
InChIKeyREJHZGVLFQGHBI-UHFFFAOYSA-N
MW373.29 g/mol
LogP5.50
Rot. Bonds

About 5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene

5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene (PubChem CID 91144984) has the molecular formula C20H21BrO2 and a molecular weight of 373.29 g/mol. Its IUPAC name is 5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene.

Molecular Properties

Compound Name5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene
PubChem CID91144984
Molecular FormulaC20H21BrO2
Molecular Weight373.29 g/mol
Exact Mass372.07
IUPAC Name5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene
SMILESCC1(C)C=Cc2c(c3c(c4ccccc24)OC(C)(C)C(Br)C3)O1
InChIInChI=1S/C20H21BrO2/c1-19(2)10-9-14-12-7-5-6-8-13(12)18-15(17(14)22-19)11-16(21)20(3,4)23-18/h5-10,16H,11H2,1-4H3
InChIKeyREJHZGVLFQGHBI-UHFFFAOYSA-N
XLogP5.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.29
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene?
The IUPAC name of 5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene (CID 91144984) is 5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene.
What is the SMILES notation for 5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene?
The canonical SMILES for 5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene is CC1(C)C=Cc2c(c3c(c4ccccc24)OC(C)(C)C(Br)C3)O1.
What is the InChIKey of 5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene?
The InChIKey is REJHZGVLFQGHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO2/c1-19(2)10-9-14-12-7-5-6-8-13(12)18-15(17(14)22-19)11-16(21)20(3,4)23-18/h5-10,16H,11H2,1-4H3.
What are the key properties of 5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene?
5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene has a molecular weight of 373.29 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene is sourced from PubChem (CID 91144984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).