(11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

C22H31BrO4 — CID 5248276

IUPAC(11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
SMILESCC(=O)OC1C(=O)CC2(C)C3C(Br)C(=O)C4(C)CCC3(CCC2C1(C)C)C4
InChIInChI=1S/C22H31BrO4/c1-12(24)27-18-13(25)10-21(5)14(19(18,2)3)6-7-22-9-8-20(4,11-22)17(26)15(23)16(21)22/h14-16,18H,6-11H2,1-5H3
InChIKeyUMVHCXFKSVRCAP-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.47
Rot. Bonds1

About (11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

(11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate (PubChem CID 5248276) has the molecular formula C22H31BrO4 and a molecular weight of 439.39 g/mol. Its IUPAC name is (11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate.

Molecular Properties

Compound Name(11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
PubChem CID5248276
Molecular FormulaC22H31BrO4
Molecular Weight439.39 g/mol
Exact Mass438.14
IUPAC Name(11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
SMILESCC(=O)OC1C(=O)CC2(C)C3C(Br)C(=O)C4(C)CCC3(CCC2C1(C)C)C4
InChIInChI=1S/C22H31BrO4/c1-12(24)27-18-13(25)10-21(5)14(19(18,2)3)6-7-22-9-8-20(4,11-22)17(26)15(23)16(21)22/h14-16,18H,6-11H2,1-5H3
InChIKeyUMVHCXFKSVRCAP-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
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Frequently Asked Questions

What is the IUPAC name of (11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
The IUPAC name of (11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate (CID 5248276) is (11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate.
What is the SMILES notation for (11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
The canonical SMILES for (11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate is CC(=O)OC1C(=O)CC2(C)C3C(Br)C(=O)C4(C)CCC3(CCC2C1(C)C)C4.
What is the InChIKey of (11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
The InChIKey is UMVHCXFKSVRCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrO4/c1-12(24)27-18-13(25)10-21(5)14(19(18,2)3)6-7-22-9-8-20(4,11-22)17(26)15(23)16(21)22/h14-16,18H,6-11H2,1-5H3.
What are the key properties of (11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
(11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate has a molecular weight of 439.39 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-bromo-5,5,9,13-tetramethyl-7,12-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate is sourced from PubChem (CID 5248276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).