(1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one

C15H13BrO2 — CID 10518650

IUPAC(1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one
SMILESO=C1c2ccccc2OC2[C@@H]3C=C[C@@H](CC3)C12Br
InChIInChI=1S/C15H13BrO2/c16-15-10-7-5-9(6-8-10)14(15)18-12-4-2-1-3-11(12)13(15)17/h1-5,7,9-10,14H,6,8H2/t9-,10+,14?,15?/m1/s1
InChIKeyVZAJMGBJVRUJKE-YAGSZDGKSA-N
MW305.17 g/mol
LogP3.36
Rot. Bonds

About (1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one

(1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one (PubChem CID 10518650) has the molecular formula C15H13BrO2 and a molecular weight of 305.17 g/mol. Its IUPAC name is (1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one.

Molecular Properties

Compound Name(1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one
PubChem CID10518650
Molecular FormulaC15H13BrO2
Molecular Weight305.17 g/mol
Exact Mass304.01
IUPAC Name(1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one
SMILESO=C1c2ccccc2OC2[C@@H]3C=C[C@@H](CC3)C12Br
InChIInChI=1S/C15H13BrO2/c16-15-10-7-5-9(6-8-10)14(15)18-12-4-2-1-3-11(12)13(15)17/h1-5,7,9-10,14H,6,8H2/t9-,10+,14?,15?/m1/s1
InChIKeyVZAJMGBJVRUJKE-YAGSZDGKSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one?
The IUPAC name of (1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one (CID 10518650) is (1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one.
What is the SMILES notation for (1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one?
The canonical SMILES for (1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one is O=C1c2ccccc2OC2[C@@H]3C=C[C@@H](CC3)C12Br.
What is the InChIKey of (1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one?
The InChIKey is VZAJMGBJVRUJKE-YAGSZDGKSA-N. The full InChI is InChI=1S/C15H13BrO2/c16-15-10-7-5-9(6-8-10)14(15)18-12-4-2-1-3-11(12)13(15)17/h1-5,7,9-10,14H,6,8H2/t9-,10+,14?,15?/m1/s1.
What are the key properties of (1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one?
(1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one has a molecular weight of 305.17 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one is sourced from PubChem (CID 10518650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).